 Entering Gaussian System, Link 0=g16
 Input=10_L-serine_conformer05_STD_B3LYPDBJ_def2SVPD.in
 Output=10_L-serine_conformer05_STD_B3LYPDBJ_def2SVPD.log
 AtFile(1): /user/pierpa/basis_sets/def2SVPD.gbs
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                  0.28148150384D-01      1.0000000
            D    4   1.00
                 19.240334928            0.27039082144D-01
                  5.1178995899           0.13803684743
                  1.6554278827           0.34869086403
                  0.54016355610          0.48594185717
            D    1   1.00
                  0.16211214518           .34374449689
            F    1   1.00
                  0.3450000              1.0000000
            ****
            -Ti     0
            S    6   1.00
              42961.5121850              0.39127635355D-02
               6450.9759169              0.29969820489D-01
               1467.7210915              0.14836352707
                414.20997355             0.51347285324
                134.48715840             1.0335365483
                 46.122209796            0.77854233930
            S    3   1.00
                 89.447762543           -0.28385401259
                 10.223346060            1.6772785333
                  4.1353774271           1.2411928456
            S    3   1.00
                  6.7896181452          -0.78399994518D-02
                  1.1106730691           0.25495493019D-01
                  0.47565975578          0.16061172892D-01
            S    1   1.00
                  0.65986956934D-01      1.0000000
            S    1   1.00
                  0.25210342250D-01      1.0000000
            P    5   1.00
                522.03684782             0.19754179642D-01
                122.68649489             0.14460677619
                 38.572903611            0.54669004165
                 13.672169319            1.0531647540
                  5.0118529359           0.69111213363
            P    3   1.00
                  2.4131928282           0.75803437136
                  0.93252270050          1.3036241399
                  0.35429058390          0.53638653300
            P    1   1.00
                  0.1015610              1.0000000
            P    1   1.00
                  0.35788253200D-01      1.0000000
            D    4   1.00
                 23.465125957            0.26536380115D-01
                  6.3332593832           0.13796453963
                  2.0766489946           0.35312644228
                  0.69027361954          0.48647124166
            D    1   1.00
                  0.21088738554           .33026314258
            F    1   1.00
                  0.5620000              1.0000000
            ****
            -V     0
            S    6   1.00
              47160.3760600              0.14498688908D-02
               7081.4110871              0.11106435251D-01
               1611.1621223              0.55005423585D-01
                454.72940551             0.19060252591
                147.71321208             0.38435022957
                 50.699538950            0.29095546792
            S    3   1.00
                 98.262492669           -0.10942337856
                 11.294293099            0.64539490399
                  4.5853360105           0.47117880777
            S    3   1.00
                  7.6359689588          -0.22454949054
                  1.2539836689           0.72594852764
                  0.53271935387          0.45560582748
            S    1   1.00
                  0.72246239566D-01      1.0000000
            S    1   1.00
                  0.27358087448D-01      1.0000000
            P    5   1.00
                580.55044988             0.97315110917D-02
                136.52341127             0.71531241137D-01
                 42.983958820            0.27197688414
                 15.282798763            0.52618988893
                  5.6202495154           0.34452533498
            P    3   1.00
                  2.7485386415           0.34040396496
                  1.0618550073           0.57983996120
                  0.40235518645          0.23911643083
            P    1   1.00
                  0.1112480              1.0000000
            P    1   1.00
                  0.35000888460D-01      1.0000000
            D    4   1.00
                 27.358434017            0.26641927050D-01
                  7.4540604253           0.13995311726
                  2.4633917847           0.35751066639
                  0.82480925277          0.48488354148
            D    1   1.00
                  0.25257904742           .32332844995
            F    1   1.00
                  0.8310000              1.0000000
            ****
            -Cr     0
            S    6   1.00
              51528.0863490              0.14405823106D-02
               7737.2103487              0.11036202287D-01
               1760.3748470              0.54676651806D-01
                496.87706544             0.18965038103
                161.46520598             0.38295412850
                 55.466352268            0.29090050668
            S    3   1.00
                107.54732999            -0.10932281100
                 12.408671897            0.64472599471
                  5.0423628826           0.46262712560
            S    3   1.00
                  8.5461640165          -0.22711013286
                  1.3900441221           0.73301527591
                  0.56066602876          0.44225565433
            S    1   1.00
                  0.71483705972D-01      1.0000000
            S    1   1.00
                  0.28250687604D-01      1.0000000
            P    5   1.00
                640.48536096             0.96126715203D-02
                150.69711194             0.70889834655D-01
                 47.503755296            0.27065258990
                 16.934120165            0.52437343414
                  6.2409680590           0.34107994714
            P    3   1.00
                  3.0885463206           0.33973986903
                  1.1791047769           0.57272062927
                  0.43369774432          0.24582728206
            P    1   1.00
                  0.1206750              1.0000000
            P    1   1.00
                  0.33978554488D-01      1.0000000
            D    4   1.00
                 27.559479426            0.30612488044D-01
                  7.4687020327           0.15593270944
                  2.4345903574           0.36984421276
                  0.78244754808          0.47071118077
            D    1   1.00
                  0.21995774311           .33941649889
            F    1   1.00
                  1.1470000              1.0000000
            ****
            -Mn     0
            S    6   1.00
              56137.0090370              0.14321304702D-02
               8429.2063943              0.10972509162D-01
               1917.8277233              0.54382468712D-01
                541.36230198             0.18884335129
                176.00069142             0.38198025054
                 60.500477010            0.29156772596
            S    3   1.00
                117.17282882            -0.10933661328
                 13.596973368            0.64305039431
                  5.5483996341           0.45848970584
            S    3   1.00
                  9.4662853530          -0.22538977259
                  1.5595006070           0.72307758657
                  0.65230205868          0.45300721536
            S    1   1.00
                  0.84003734475D-01      1.0000000
            S    1   1.00
                  0.31256098581D-01      1.0000000
            P    5   1.00
                706.00497535             0.95055518167D-02
                166.19728820             0.70356271142D-01
                 52.452061906            0.27005556982
                 18.746932862            0.52574344602
                  6.9282991622           0.34254033223
            P    3   1.00
                  3.4772204938           0.33994073736
                  1.3406906449           0.57203836254
                  0.50498803038          0.23847605831
            P    1   1.00
                  0.1276500              1.0000000
            P    1   1.00
                  0.36336999053D-01      1.0000000
            D    4   1.00
                 35.423264935            0.26985304111D-01
                  9.7814221451           0.14383458648
                  3.2673488767           0.36418958377
                  1.1026472189           0.48152670661
            D    1   1.00
                  0.33743205934           .31458754360
            F    1   1.00
                  1.3260000              1.0000000
            ****
            -Fe     0
            S    6   1.00
              60923.6406430              0.14302254466D-02
               9147.8893982              0.10958790038D-01
               2081.3505927              0.54332554248D-01
                587.55977067             0.18884995009
                191.09043990             0.38253069946
                 65.732730112            0.29308335984
            S    3   1.00
                127.25891928            -0.10964564925
                 14.830913010            0.64387631332
                  6.0653307408           0.45472347323
            S    3   1.00
                 10.449943710           -0.22539639952
                  1.7245228003           0.72164398156
                  0.71772177325          0.44985492922
            S    1   1.00
                  0.91449828308D-01      1.0000000
            S    1   1.00
                  0.33706691021D-01      1.0000000
            P    5   1.00
                773.43750995             0.94325735144D-02
                182.15149714             0.70029620575D-01
                 57.547272758            0.26993651996
                 20.614988935            0.52700011047
                  7.6348557890           0.34284148028
            P    3   1.00
                  3.8719327990           0.33974402988
                  1.4924724132           0.56842594005
                  0.56061284958          0.23649365839
            P    1   1.00
                  0.1349150              1.0000000
            P    1   1.00
                  0.36933633962D-01      1.0000000
            D    4   1.00
                 38.968133419            0.27879664382D-01
                 10.800067078            0.14858319982
                  3.6136457999           0.36905479496
                  1.2129967888           0.47745100883
            D    1   1.00
                  0.36524393170           .31418142304
            F    1   1.00
                  1.5980000              1.0000000
            ****
            -Co     0
            S    6   1.00
              65902.2082570              0.14284614936D-02
               9895.3896027              0.10946072783D-01
               2251.4305789              0.54285953890D-01
                635.61097084             0.18885179079
                206.78820681             0.38301634994
                 71.179242971            0.29443551266
            S    3   1.00
                137.77268040            -0.10990221736
                 16.118079243            0.64455537395
                  6.6030327710           0.45116787924
            S    3   1.00
                 11.479915788           -0.22593846910
                  1.8956426324           0.72231409008
                  0.78466232067          0.44903812296
            S    1   1.00
                  0.98425774432D-01      1.0000000
            S    1   1.00
                  0.35945741932D-01      1.0000000
            P    5   1.00
                843.64358575             0.93866097254D-02
                198.76386994             0.69880208716D-01
                 62.854963098            0.27037070345
                 22.562842280            0.52904786880
                  8.3713209127           0.34357029579
            P    3   1.00
                  4.2858719800           0.34027999036
                  1.6508041817           0.56693392384
                  0.61834231096          0.23617979783
            P    1   1.00
                  0.1413080              1.0000000
            P    1   1.00
                  0.37744197011D-01      1.0000000
            D    4   1.00
                 42.927867612            0.28487788365D-01
                 11.942533053            0.15206951283
                  4.0046495664           0.37310913999
                  1.3413193804           0.47549837676
            D    1   1.00
                  0.40015009743           .31346831424
            F    1   1.00
                  1.9030000              1.0000000
            ****
            -Ni     0
            S    6   1.00
              71074.8032110              0.14260386729D-02
              10672.0209410              0.10928236994D-01
               2428.1389007              0.54212626938D-01
                685.53595148             0.18874768902
                223.10072863             0.38324616985
                 76.842014042            0.29550637144
            S    3   1.00
                148.71122016            -0.11014443059
                 17.459154987            0.64521426988
                  7.1625280665           0.44797838103
            S    3   1.00
                 12.556137125           -0.22645403224
                  2.0735740488           0.72320959286
                  0.85382640602          0.44868026476
            S    1   1.00
                  0.10536766271          1.0000000
            S    1   1.00
                  0.38134087688D-01      1.0000000
            P    5   1.00
                916.73608662             0.93439635610D-02
                216.06139913             0.69737374902D-01
                 68.383914817            0.27073495012
                 24.593843952            0.53078301549
                  9.1392960204           0.34410229438
            P    3   1.00
                  4.7193371746           0.34076082016
                  1.8161849234           0.56580169611
                  0.67840750720          0.23616717361
            P    1   1.00
                  0.1465880              1.0000000
            P    1   1.00
                  0.38905548722D-01      1.0000000
            D    4   1.00
                 47.093832108            0.28982316948D-01
                 13.146463975            0.15494995950
                  4.4170548925           0.37633115111
                  1.4771565078           0.47365096014
            D    1   1.00
                  0.43735921792           .31247837833
            F    1   1.00
                  2.1740000              1.0000000
            ****
            -Cu     0
            S    6   1.00
              76381.3480560              0.14336079896D-02
              11468.7774990              0.10986749865D-01
               2609.4246495              0.54513652465D-01
                736.75033098             0.18990128258
                239.82419958             0.38581959211
                 82.656829252            0.29790607498
            S    3   1.00
                160.13544196            -0.11146778567
                 18.834177695            0.65349301031
                  7.7176595741           0.44770534421
            S    3   1.00
                 13.710846717           -0.22870911122
                  2.2349895670           0.73464423031
                  0.87818360069          0.43273070874
            S    1   1.00
                  0.87187458064D-01      1.0000000
            S    1   1.00
                  0.32969114665D-01      1.0000000
            P    5   1.00
                991.24075782             0.93878498798D-02
                233.69376116             0.70208282458D-01
                 74.020930927            0.27323522220
                 26.664967447            0.53580792728
                  9.9192087478           0.34575794906
            P    3   1.00
                  5.1519553926           0.34229108083
                  1.9638205828           0.56456592484
                  0.71560097037          0.24078584318
            P    1   1.00
                  0.1550650              1.0000000
            P    1   1.00
                  0.38734214974D-01      1.0000000
            D    4   1.00
                 47.335049590            0.32375547758D-01
                 13.161666077            0.16810218684
                  4.3693777244           0.38477707982
                  1.4132925109           0.46147880178
            D    1   1.00
                  0.38878001452           .32388873258
            F    1   1.00
                  2.2330000              1.0000000
            ****
            -Zn     0
            S    6   1.00
              82000.7116290              0.14210764000D-02
              12312.4717770              0.10891499487D-01
               2801.3944193              0.54057188059D-01
                790.99424302             0.18847463904
                257.56551079             0.38346549346
                 88.814933400            0.29723794197
            S    3   1.00
                171.86353716            -0.11051849523
                 20.302534785            0.64607716984
                  8.3464123068           0.44220117322
            S    3   1.00
                 14.847536940           -0.22705309278
                  2.4495029507           0.72433217935
                  0.99845821824          0.44836495592
            S    1   1.00
                  0.11891307937          1.0000000
            S    1   1.00
                  0.42297428760D-01      1.0000000
            P    5   1.00
               1071.5185372              0.92767797235D-02
                252.69712152             0.69541149434D-01
                 80.100829126            0.27156772564
                 28.903393172            0.53401355573
                 10.768899879            0.34501323446
            P    3   1.00
                  5.6446212530           0.34129600164
                  2.1678291347           0.56390521973
                  0.80540898341          0.23676109735
            P    1   1.00
                  0.1624550              1.0000000
            P    1   1.00
                  0.42022716037D-01      1.0000000
            D    4   1.00
                 56.088939191            0.29588869140D-01
                 15.751908917            0.158725714045
                  5.3115812367           0.379762291591
                  1.7737904917           0.468989591719
            D    1   1.00
                  0.51975583665           .309071490776
            F    1   1.00
                  2.6140000              1.0000000
            ****
            -Ga     0
            S    6   1.00
              87842.1262960              0.14271588798D-02
              13189.4964020              0.10938894097D-01
               3000.9482141              0.54308200127D-01
                847.38425966             0.18951055983
                276.00980642             0.38615185918
                 95.216672071            0.30051082719
            S    3   1.00
                184.00703968            -0.11124461963
                 21.827051433            0.64831322918
                  9.0026963761           0.44358383594
            S    3   1.00
                 16.033176938           -0.23014299555
                  2.6707724878           0.72946861516
                  1.1252834170           0.46214976951
            S    1   1.00
                  0.15967608829          1.0000000
            S    1   1.00
                  0.57643044753D-01      1.0000000
            S    1   1.00
                  0.31819812628D-01      1.0000000
            P    5   1.00
               1167.2665844              0.90974021307D-02
                275.38062789             0.68456273343D-01
                 87.375073070            0.26922293888
                 31.597254670            0.53507897882
                 11.824122798            0.35279062760
            P    3   1.00
                  6.2881845133           0.33938244530
                  2.5199853240           0.56871947608
                  1.0169726306           0.27717694939
            P    1   1.00
                  0.24748373604          1.0000000
            P    1   1.00
                  0.66685294163D-01      1.0000000
            D    4   1.00
                 65.354237674            0.27370146382D-01
                 18.504656747            0.15099463976
                  6.3179620632           0.37485328545
                  2.1641389426           0.47510606851
            D    1   1.00
                  0.66693092754           .29843287401
            D    1   1.00
                  0.2070000              1.0000000
            D    1   1.00
                  0.49799390975D-01      1.0000000
            ****
            -Ge     0
            S    6   1.00
              93889.8366420              0.14233976060D-02
              14097.4975280              0.10910795654D-01
               3207.5477309              0.54183705943D-01
                905.76727269             0.18922820349
                295.11014693             0.38612847001
                101.84713141             0.30164050736
            S    3   1.00
                196.56719662            -0.11118770940
                 23.405292522            0.64616007369
                  9.6839116702           0.44188904568
            S    3   1.00
                 17.269736544           -0.23027421375
                  2.8964622160           0.73017169398
                  1.2553621412           0.46197222255
            S    1   1.00
                  0.20213081492          1.0000000
            S    1   1.00
                  0.73867910982D-01      1.0000000
            S    1   1.00
                  0.43410224935D-01      1.0000000
            P    5   1.00
               1259.2085995              0.90115464252D-02
                297.15626382             0.67986841689D-01
                 94.353387522            0.26853856488
                 34.176329677            0.53659649219
                 12.816139615            0.35633514961
            P    3   1.00
                  6.8471029784           0.33900693119
                  2.7717363939           0.56809365264
                  1.1458418175           0.27246539884
            P    1   1.00
                  0.30679631536          1.0000000
            P    1   1.00
                  0.89283644115D-01      1.0000000
            D    4   1.00
                 74.782168177            0.25755860205D-01
                 21.310849759            0.14536816132
                  7.3464792363           0.37134209859
                  2.5656271395           0.48002998436
            D    1   1.00
                  0.81981773070           .28978790744
            D    1   1.00
                  0.2460000              1.0000000
            D    1   1.00
                  0.66328328796D-01      1.0000000
            ****
            -As     0
            S    6   1.00
             100146.5255400              0.14258349617D-02
              15036.8617110              0.10930176963D-01
               3421.2902833              0.54294174610D-01
                966.16965717             0.18976078153
                314.87394026             0.38775195453
                108.70823790             0.30402812040
            S    3   1.00
                209.54238950            -0.11162094204
                 25.038221139            0.64697607762
                 10.390964343            0.44223608673
            S    3   1.00
                 18.555090093           -0.22994190569
                  3.1281217449           0.73319107613
                  1.3884885073           0.45533653943
            S    1   1.00
                  0.24714362141          1.0000000
            S    1   1.00
                  0.91429428670D-01      1.0000000
            S    1   1.00
                  0.55939685220D-01      1.0000000
            P    5   1.00
               1355.6443507              0.89182507898D-02
                319.99929270             0.67454750717D-01
                101.67734092             0.26759772110
                 36.886323845            0.53776844520
                 13.861115909            0.35992570244
            P    3   1.00
                  7.4260666912           0.34036849637
                  3.0316247187           0.57030149334
                  1.2783078340           0.26606170238
            P    1   1.00
                  0.37568503356          1.0000000
            P    1   1.00
                  0.11394805454          1.0000000
            D    4   1.00
                 84.445514539            0.24518402724D-01
                 24.190416102            0.14107454677
                  8.4045015119           0.36875228915
                  2.9808970748           0.48409561362
            D    1   1.00
                  0.97909243359           .28250268781
            D    1   1.00
                  0.2930000              1.0000000
            D    1   1.00
                  0.84097628016D-01      1.0000000
            ****
            -Se     0
            S    6   1.00
             106612.2002700              0.14274889113D-02
              16007.6047010              0.10943525114D-01
               3642.1699707              0.54374171596D-01
               1028.5912993              0.19018092947
                335.30298888             0.38913021696
                115.80129154             0.30620207088
            S    3   1.00
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            ****
            -Sb     0
            S    6   1.00
                372.76139166             0.15878057239D-02
                 22.689478596           -0.15027605583
                 18.391547037            0.35915813039
                  7.6406271414          -0.74805091065
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            S    2   1.00
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            S    1   1.00
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                 10.052739237           -0.41511149340
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            P    1   1.00
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            P    1   1.00
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                 18.504059617           -0.54952972010D-02
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                  1.7142196009           0.51273377761
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            D    1   1.00
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            ****
            -Te     0
            S    6   1.00
                396.47954659             0.26307731203D-02
                 21.919773309           -0.13203517066
                 18.061271390            0.36203197834
                  8.1403463241          -0.75591120276
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            S    2   1.00
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            S    1   1.00
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            S    1   1.00
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                 10.433943171           -0.41205302672
                  1.3623024763           0.78760578076
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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                 18.884095378           -0.35221408938D-02
                  4.2527304630           0.28254216065
                  1.8757557092           0.52039372916
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            D    1   1.00
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            D    1   1.00
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            ****
            -I     0
            S    6   1.00
                445.90489176             0.20037290389D-02
                 23.336842412           -0.14989397324
                 19.583446104            0.36436474913
                  8.5112089186          -0.75538138199
                  2.1996161861           0.82816359356
                  1.0668970454           0.42161048110
            S    2   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
                 20.499027254            0.77159335656D-01
                 10.558754576           -0.38370372780
                  1.5015895485           0.83554174719
                  0.64597173095          0.16787259488
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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                 51.235354920            0.40345130346D-02
                 15.616239482           -0.50768108881D-02
                  4.5266002139           0.29151065356
                  2.0529808766           0.51145783605
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            D    1   1.00
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            D    1   1.00
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            ****
            -Xe     0
            S    5   1.00
               6420.2481656              0.25092173886D-03
                983.54530664             0.16251948178D-02
                219.43881364             0.46037106451D-02
                 23.012587807           -0.14698707182
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            S    2   1.00
                 11.752550163            0.66038420156
                  6.2390917199           0.38470524721
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
                 13.960683826           -0.50950157807D-01
                  4.0928947097           0.36669211800
                  2.2546815460           0.72619456861
                  1.1546596184           0.35555871740
            P    3   1.00
                193.81432545             0.95394802497D-03
                 21.725228086            0.57393353332D-01
                  9.8891605641          -0.27974266640
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    6   1.00
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                 38.727062692            0.60897654151D-02
                 15.377328089           -0.92782985596D-02
                  5.2602537686           0.22890785589
                  2.6590627424           0.44434407051
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            D    1   1.00
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            D    1   1.00
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            D    1   1.00
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            F    1   1.00
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            ****
            -Cs     0
            S    3   1.00
                  5.8778113443           0.12859994983
                  4.3631538286          -0.34632569725
                  1.8048475155           0.69930637051
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  1.9656663360          -0.25019961976
                  0.47689195212          0.55660850066
                  0.21529749588          0.58218553406
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    1   1.00
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            D    1   1.00
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            ****
            -Ba     0
            S    3   1.00
                  2.3961900000          -5.9554766710
                  2.2433050000           6.6805648241
                  0.71740200000         -0.57055347037
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  2.5207180000          -1.0707548832
                  0.67578180854          0.34940781448
                  0.31985844531          0.65041110673
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.1038910              0.4732600
            D    1   1.00
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            F    4   1.00
                 10.00                   0.073
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                  1.00                   0.350
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            ****
            -La     0
            S    2   1.00
                  5.0873990000          -0.44173707857
                  4.2709780000           0.85812489720
            S    1   1.00
                  2.1823803999           1.0000000
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  2.3820950000           0.51718364643673D+00
                  0.67246658081         -0.44823115995325D+00
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.89049882672          0.25137236211233D+00
                  0.32947291040          0.44604068239531D+00
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            D    1   1.00
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            ****
            -Hf     0
            S    2   1.00
                 14.592485000           -0.80196298812
                 11.547491000            1.5261602829
            S    1   1.00
                  4.9112973928           1.0000000
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  5.9599790000          -0.83713508620273
                  1.0921117054           0.50570506286223
                  0.49702823217          0.51965388690539
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  1.3077987772           0.18409232564002
                  0.53272310298          0.41484423515705
                  0.20564954488          0.44224303496859
            D    1   1.00
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            F    1   1.00
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            ****
            -Ta     0
            S    2   1.00
                 14.400000000            0.99343296745
                 12.000000000           -1.6510077975
            S    1   1.00
                  5.0701477302           1.0000000
            S    1   1.00
                  0.86033356487          1.0000000
            S    1   1.00
                  0.37158938894          1.0000000
            S    1   1.00
                  0.10745336254          1.0000000
            S    1   1.00
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                  5.6984100000          -0.46968874449
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                  0.54478533555          0.52298161137
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.61042908544          0.42959071631
                  0.24216276510          0.43497228231503D+00
            D    1   1.00
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            ****
            -W     0
            S    2   1.00
                 15.000000000           -0.53315505392
                 12.000000000            1.0014141748
            S    1   1.00
                  5.2610967725           1.0000000
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                  0.11585976646          1.0000000
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                  6.0848760000          -0.66720686321
                  1.2523777812           0.52090351989
                  0.58569208922          0.51885687511
            P    1   1.00
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            D    4   1.00
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                  0.69187452392          0.44121676843
                  0.27865835325          0.43158409241461D+00
            D    1   1.00
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            ****
            -Re     0
            S    2   1.00
                 14.781862000           -1.1395193885
                 12.324075000            1.9371421121
            S    1   1.00
                  5.5098597284           1.0000000
            S    1   1.00
                  0.98874104687          1.0000000
            S    1   1.00
                  0.42833312030          1.0000000
            S    1   1.00
                  0.12296804533          1.0000000
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            P    4   1.00
                  7.4040050000           0.54510937865
                  6.3502060000          -0.76096056536
                  1.3311713455           0.53252276765
                  0.62659600547          0.51483045040
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.78702048429          0.45160766937
                  0.32069843172          0.43261236265745D+00
            D    1   1.00
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                  0.4898900              1.0000000
            ****
            -Os     0
            S    2   1.00
                 15.286736000           -1.0647114485
                 12.700638000            1.8433193269
            S    1   1.00
                  5.7094832504           1.0000000
            S    1   1.00
                  1.0689228744           1.0000000
            S    1   1.00
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            S    1   1.00
                  0.13253456992          1.0000000
            S    1   1.00
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            P    4   1.00
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                  6.3036410000          -0.56379438345
                  1.4351579676           0.52360040577
                  0.68442749722          0.52445339821
            P    1   1.00
                  0.28347394974          1.0000000
            P    1   1.00
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            P    1   1.00
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            D    4   1.00
                  3.5808150000          -0.42773932262
                  3.1961650000           0.44501403992
                  1.0550226354           0.43689459722
                  0.41588406618          0.48220605798770D+00
            D    1   1.00
                  0.14653507868          1.0000000
            F    1   1.00
                  0.5506500              1.0000000
            ****
            -Ir     0
            S    2   1.00
                 15.293709000           -1.6731899791
                 13.573682000            2.3934378976
            S    1   1.00
                  5.8213436542           1.0000000
            S    1   1.00
                  1.1520364268           1.0000000
            S    1   1.00
                  0.51104895338          1.0000000
            S    1   1.00
                  0.14084043578          1.0000000
            S    1   1.00
                  0.49828673085D-01      1.0000000
            P    4   1.00
                  8.6697960000           0.21469187346391
                  6.2456140000          -0.44863071815131
                  1.5657036153           0.50653393256771
                  0.75577412863          0.54052273352337
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.3617430000           0.56835425804006
                  1.1177053710           0.44304381513032
                  0.44322534858          0.47078394930144
            D    1   1.00
                  0.15641305125          1.0000000
            F    1   1.00
                  0.6100800              1.0000000
            ****
            -Pt     0
            S    2   1.00
                 16.559563000           -0.53808800717
                 13.892440000            0.91402161377
            S    1   1.00
                  5.8531044732           1.0000000
            S    1   1.00
                  1.2498640609           1.0000000
            S    1   1.00
                  0.55606439459          1.0000000
            S    1   1.00
                  0.13793093812          1.0000000
            S    1   1.00
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            P    4   1.00
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                  7.2000000000          -0.95441807252
                  1.5588402917           0.57140490320
                  0.73230402180          0.49508234268
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.93629991261          0.46533857641
                  0.37160028160          0.41129165525
            D    1   1.00
                  0.13155928617          1.0000000
            F    1   1.00
                  0.6681300              1.0000000
            ****
            -Au     0
            S    2   1.00
                 20.115299000           -0.15910719389
                 12.193477000            0.79105526778
            S    1   1.00
                  6.0735294368           1.0000000
            S    1   1.00
                  1.3174451569           1.0000000
            S    1   1.00
                  0.58596768244          1.0000000
            S    1   1.00
                  0.13875427354          1.0000000
            S    1   1.00
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            P    4   1.00
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                  7.3353260000          -0.72681584494
                  1.6575296365           0.57315511417
                  0.78159310216          0.49579068859
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.5682570000           0.40197233762
                  1.2345757130           0.46001988624
                  0.48190232338          0.46152130957882D+00
            D    1   1.00
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            F    1   1.00
                  0.7248200              1.0000000
            ****
            -Hg     0
            S    2   1.00
                 26.842049000           -0.26845096483D-01
                 10.320909000            0.81771278143
            S    1   1.00
                  6.3656242291           1.0000000
            S    1   1.00
                  1.3898932095           1.0000000
            S    1   1.00
                  0.63706742699          1.0000000
            S    1   1.00
                  0.16047725098          1.0000000
            S    1   1.00
                  0.56410423453D-01      1.0000000
            P    4   1.00
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                  7.1690950000          -0.44026342153
                  1.7559567931           0.58406314464
                  0.83145670425          0.49359746203
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.4800000000           0.37748470203231
                  1.2535869926           0.48342275878173
                  0.50841366863          0.43493523158359
            D    1   1.00
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            F    1   1.00
                  0.7956900              1.0000000
            ****
            -Tl     0
            S    6   1.00
                 45.356924655            0.50938157397D-02
                 20.278843336           -0.14805704314
                 14.420612394            0.36768453564
                  6.2161909754          -0.66820394623
                  1.5002511178           0.96232806743
                  0.76330879305          0.33175999361
            S    2   1.00
                  7.8193195283          -0.18828631537D-01
                  1.3176904042           0.32093431467
            S    1   1.00
                  0.17643545481          1.0000000
            S    1   1.00
                  0.65296835238D-01      1.0000000
            S    1   1.00
                  0.24592841139D-01      1.0000000
            P    4   1.00
                  9.0323058024           0.22738839085
                  7.5356419671          -0.35117975889
                  1.0521421998           0.25690085604
                  0.50303932656          0.84549942764D-01
            P    1   1.00
                  2.0067660913           1.0000000
            P    1   1.00
                  0.16675605056          1.0000000
            P    1   1.00
                  0.48596401464D-01      1.0000000
            D    5   1.00
                  9.4421940760           0.58250776986D-01
                  7.4410003381          -0.11789199301
                  1.9831617772           0.34232057636
                  0.91671748567          0.47557282350
                  0.39647207885          0.30528029435
            D    1   1.00
                  0.15500000000          1.0000000
            D    1   1.00
                  0.39237960293D-01      1.0000000
            ****
            -Pb     0
            S    6   1.00
                 55.727520333            0.29681153058D-02
                 20.302912827           -0.14352634362
                 14.558628750            0.37554188507
                  6.5370530973          -0.67253099800
                  1.5933900686           0.95887533909
                  0.83051419711          0.32593632538
            S    2   1.00
                  8.0719473648          -0.20412061217D-01
                  1.4165737490           0.32865829049
            S    1   1.00
                  0.20418933370          1.0000000
            S    1   1.00
                  0.77159007761D-01      1.0000000
            S    1   1.00
                  0.33059793391D-01      1.0000000
            P    4   1.00
                  9.5531412199           0.20542943990
                  7.5327685129          -0.36407590058
                  1.1185539567           0.32217481686
                  0.53739855255          0.96677743015D-01
            P    1   1.00
                  2.1359869828           1.0000000
            P    1   1.00
                  0.20027494801          1.0000000
            P    1   1.00
                  0.63408011513D-01      1.0000000
            D    5   1.00
                 13.494505735            0.11571042371D-01
                  7.0609770411          -0.66746645076D-01
                  2.1581835375           0.33978760942
                  1.0148541418           0.48523039273
                  0.44632672920          0.29682924018
            D    1   1.00
                  0.17500000000          1.0000000
            D    1   1.00
                  0.50585085346D-01      1.0000000
            ****
            -Bi     0
            S    6   1.00
                175.19632102             0.80278879028D-03
                 19.820147783           -0.14624461250
                 14.960110102            0.37435719885
                  6.7065785571          -0.68476017748
                  1.7391967524           0.90967322081
                  0.94504730591          0.38695797807
            S    2   1.00
                  8.4636832909          -0.20037183144D-01
                  1.5317838545           0.31054408682
            S    1   1.00
                  0.23405391503          1.0000000
            S    1   1.00
                  0.90268814613D-01      1.0000000
            S    1   1.00
                  0.41577775054D-01      1.0000000
            P    4   1.00
                 10.672046293            0.14391258793
                  7.1992185915          -0.37994608603
                  1.5359697528           0.53268032065
                  0.72201275727          0.23037698678
            P    1   1.00
                  2.8508661858           1.0000000
            P    1   1.00
                  0.23769418731          1.0000000
            P    1   1.00
                  0.78768140453D-01      1.0000000
            D    5   1.00
                 15.834273510            0.85062993231D-02
                  7.0956896087          -0.65954380016D-01
                  2.3363137007           0.33707163406
                  1.1208861366           0.49128719933
                  0.50309487376          0.29095930644
            D    1   1.00
                  0.20000000000          1.0000000
            D    1   1.00
                  0.62256480090D-01      1.0000000
            ****
            -Po     0
            S    6   1.00
                278.13783916             0.91690497839D-03
                 19.659291105           -0.14713009283
                 15.016229647            0.38790413631
                  7.1149978720          -0.67059966298
                  1.7879214122           0.91212928327
                  0.94021655206          0.29153755200
            S    2   1.00
                  8.7584161749          -0.21561417525D-01
                  1.6503945866           0.31638990001
            S    1   1.00
                  0.26329582133          1.0000000
            S    1   1.00
                  0.10190654304          1.0000000
            S    1   1.00
                  0.36854928339D-01      1.0000000
            P    4   1.00
                 10.445945973            0.23631841405
                  8.0293101888          -0.45017818996
                  1.3588798023           0.44160334658
                  0.66829182929          0.14575285544
            P    1   1.00
                  2.4460635387           1.0000000
            P    1   1.00
                  0.27242942777          1.0000000
            P    1   1.00
                  0.88796031338D-01      1.0000000
            P    1   1.00
                  0.24278917089D-01      1.0000000
            D    5   1.00
                 18.292670150            0.72030963652D-02
                  7.1695578539          -0.66160544754D-01
                  2.5029225180           0.34363449378
                  1.2115945443           0.50529101033
                  0.54713334240          0.28301155453
            D    1   1.00
                  0.21500000000          1.0000000
            D    1   1.00
                  0.60680939679D-01      1.0000000
            ****
            -At     0
            S    6   1.00
                303.23376176             0.63504969788D-03
                 20.289449240           -0.13823165350
                 15.383783126            0.38333193283
                  7.4702184232          -0.66837560338
                  1.8731608346           0.91545877992
                  0.97426847543          0.25559567998
            S    2   1.00
                  8.9610112498          -0.23092977605D-01
                  1.7804284294           0.31690635939
            S    1   1.00
                  0.29269461143          1.0000000
            S    1   1.00
                  0.11395353119          1.0000000
            S    1   1.00
                  0.42558321816D-01      1.0000000
            P    4   1.00
                 10.722023134            0.26194870008
                  8.4823338656          -0.46607228264
                  1.3474291294           0.42119853309
                  0.62824011467          0.10643224457
            P    1   1.00
                  2.4814896839           1.0000000
            P    1   1.00
                  0.31036518470          1.0000000
            P    1   1.00
                  0.10144862043          1.0000000
            P    1   1.00
                  0.26996558228D-01      1.0000000
            D    5   1.00
                 20.799819604            0.65227965381D-02
                  7.1664616770          -0.67780885217D-01
                  2.6934397048           0.33954991335
                  1.3175112423           0.50899559178
                  0.59997066293          0.27526771759
            D    1   1.00
                  0.23500000000          1.0000000
            D    1   1.00
                  0.67929272623D-01      1.0000000
            ****
            -Rn     0
            S    5   1.00
               5187.7442468              0.16097034848D-03
                768.14491207             0.10508214789D-02
                159.35182065             0.27375438093D-02
                 21.863432724           -0.55045904905
                 18.388689978            0.78321373922
            S    2   1.00
                 24.816226448           -0.82636797204D-01
                  7.2923301677           1.0926256000
            S    1   1.00
                  2.0850437166           1.0000000
            S    1   1.00
                  1.0915245945           1.0000000
            S    1   1.00
                  0.34915708428          1.0000000
            S    1   1.00
                  0.13648422952          1.0000000
            S    1   1.00
                  0.46837581728D-01      1.0000000
            P    4   1.00
                  9.0845000304          -0.23093917426
                  6.2631489717           0.39747614192
                  2.2545193734           0.83026693838
                  1.1180666918           0.51467013112
            P    3   1.00
                194.68918723             0.26265814046D-03
                 11.210013525            0.19952302621
                  7.5298316489          -0.45994479561
            P    1   1.00
                  0.47444492594          1.0000000
            P    1   1.00
                  0.20172354616          1.0000000
            P    1   1.00
                  0.79503144392D-01      1.0000000
            P    1   1.00
                  0.22264519316D-01      1.0000000
            D    6   1.00
                 75.302723665            0.73590238429D-03
                 17.965913830            0.89490827389D-02
                  7.3741298033          -0.76641663693D-01
                  3.2296258578           0.22975404602
                  1.7937840508           0.43991495311
                  0.94633319732          0.35259395198
            D    1   1.00
                  0.46860482223          1.0000000
            D    1   1.00
                  0.20000000000          1.0000000
            D    1   1.00
                  0.68815941916D-01      1.0000000
            F    1   1.00
                  2.1000000              1.0000000
            F    1   1.00
                  0.4180600              1.0000000
            ****
            
            -RB     0
            RB-ECP     3     28
            f potential
              1
            2      3.8431140            -12.3169000
            s-f potential
              3
            2      5.0365510             89.5001980
            2      1.9708490              0.4937610
            2      3.8431140             12.3169000
            p-f potential
              3
            2      4.2583410             58.5689740
            2      1.4707090              0.4317910
            2      3.8431140             12.3169000
            d-f potential
              3
            2      3.0231270             26.2248980
            2      0.6503830              0.9628390
            2      3.8431140             12.3169000
            -SR     0
            SR-ECP     3     28
            f potential
              1
            2      4.6339750            -15.8059920
            s-f potential
              3
            2      7.4000740            135.4794300
            2      3.6063790             17.5344630
            2      4.6339750             15.8059920
            p-f potential
              3
            2      6.4848680             88.3597090
            2      3.2880530             15.3943720
            2      4.6339750             15.8059920
            d-f potential
              3
            2      4.6228410             29.8889870
            2      2.2469040              6.6594140
            2      4.6339750             15.8059920
            -Y     0
            Y-ECP     3     28
            f potential
              2
            2      6.5842120            -19.12219811
            2      3.2921060             -2.43637543
            s-f potential
              4
            2      7.4880494            135.15384412
            2      3.7440247             15.55244130
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            p-f potential
              4
            2      6.4453772             87.78499167
            2      3.2226886             11.56406599
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            d-f potential
              4
            2      4.6584472             29.70100072
            2      2.3292236              5.53996847
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            -ZR     0
            ZR-ECP     3     28
            f potential
              2
            2      7.5400000            -21.09377605
            2      3.7700000             -3.08069427
            s-f potential
              4
            2      8.2000000            150.26759106
            2      4.0897278             18.97621650
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            p-f potential
              4
            2      7.1100000             99.62212372
            2      3.5967980             14.16873329
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            d-f potential
              4
            2      5.3500000             35.04512355
            2      2.4918215              6.11125948
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            -NB     0
            NB-ECP     3     28
            f potential
              2
            2      8.4900000            -22.92954996
            2      4.2500000             -3.66630986
            s-f potential
              4
            2      8.9000000            165.17914349
            2      4.4300000             21.99297437
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            p-f potential
              4
            2      7.7700000            111.79441445
            2      3.9600000             16.63348326
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            d-f potential
              4
            2      6.0500000             38.11224880
            2      2.8400000              8.03916727
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            -MO     0
            MO-ECP     3     28
            f potential
              2
            2      9.4500000            -24.80517707
            2      4.7200000             -4.15378155
            s-f potential
              4
            2      9.7145938            180.10310850
            2      4.6805004             24.99722791
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            p-f potential
              4
            2      8.1421366            123.77275231
            2      4.6259863             19.53022800
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            d-f potential
              4
            2      6.6184148             48.37502229
            2      3.2487516              8.89205274
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            -TC     0
            TC-ECP     3     28
            f potential
              2
            2     10.4000000            -26.56244747
            2      5.2000000             -4.58568054
            s-f potential
              4
            2     10.4223462            195.15916591
            2      5.0365160             28.09260333
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            p-f potential
              4
            2      8.9504494            135.28456622
            2      4.8544394             21.80650430
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            d-f potential
              4
            2      6.9456968             54.32972942
            2      3.9705849             11.15506795
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            -RU     0
            RU-ECP     3     28
            f potential
              2
            2     11.3600000            -28.34061627
            2      5.6800000             -4.94462923
            s-f potential
              4
            2     11.1052693            209.82297122
            2      5.4147454             30.65472642
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            p-f potential
              4
            2      9.7712707            146.33618228
            2      5.0739908             24.12787723
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            d-f potential
              4
            2      7.6714231             67.51589667
            2      4.1365647              9.87010415
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            -RH     0
            RH-ECP     3     28
            f potential
              2
            2     12.3100000            -30.09345572
            2      6.1600000             -5.21848192
            s-f potential
              4
            2     11.7200000            225.34775353
            2      5.8200000             32.82318898
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            p-f potential
              4
            2     10.4200000            158.70941159
            2      5.4500000             26.44410049
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            d-f potential
              4
            2      8.8200000             62.75862572
            2      3.8700000             10.97871947
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            -PD     0
            PD-ECP     3     28
            f potential
              2
            2     13.2700000            -31.92955431
            2      6.6300000             -5.39821694
            s-f potential
              4
            2     12.4300000            240.22904033
            2      6.1707594             35.17194347
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            p-f potential
              4
            2     11.0800000            170.41727605
            2      5.8295541             28.47213287
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            d-f potential
              4
            2      9.5100000             69.01384488
            2      4.1397811             11.75086158
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            -AG     0
            AG-ECP     3     28
            f potential
              2
            2     14.2200000            -33.68992012
            2      7.1100000             -5.53112021
            s-f potential
              4
            2     13.1300000            255.13936452
            2      6.5100000             36.86612154
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            p-f potential
              4
            2     11.7400000            182.18186871
            2      6.2000000             30.35775148
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            d-f potential
              4
            2     10.2100000             73.71926087
            2      4.3800000             12.50211712
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            -CD     0
            CD-ECP     3     28
            f potential
              2
            2     15.1847957            -35.47662555
            2      7.5923978             -5.61767685
            s-f potential
              4
            2     13.8358689            270.00948324
            2      6.8572704             38.76730798
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            p-f potential
              4
            2     12.4049710            193.82962939
            2      6.5677995             31.89652523
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            d-f potential
              4
            2     10.8969253             79.19364700
            2      4.6411649             13.23082674
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            -IN     0
            IN-ECP     3     28
            f potential
              2
            2     12.53905600           -13.72807800
            2     12.55256100           -18.20686600
            s-f potential
              4
            2     15.39282200           281.12235000
            2      8.05586400            61.90147000
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            p-f potential
              6
            2     13.92867200            67.46215400
            2     13.34723400           134.94925000
            2      7.61413200            14.74614000
            2      7.31836500            29.63926200
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            d-f potential
              6
            2     14.03471500            35.49325400
            2     14.51161600            53.17877300
            2      5.55055000             9.17728100
            2      5.05941500            12.39241000
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            -SN     0
            SN-ECP     3     28
            f potential
              2
            2     12.28234800           -12.57633300
            2     12.27215000           -16.59594400
            s-f potential
              4
            2     17.42041400           279.98868200
            2      7.63115500            62.37781000
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            p-f potential
              6
            2     16.13102400            66.16252300
            2     15.62807700           132.17439600
            2      7.32560800            16.33941700
            2      6.94251900            32.48895900
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            d-f potential
              6
            2     15.51497600            36.38744100
            2     15.18816000            54.50784100
            2      5.45602400             8.69682300
            2      5.36310500            12.84020800
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            -SB     0
            SB-ECP     3     28
            f potential
              2
            2     14.44497800           -15.36680100
            2     14.44929500           -20.29613800
            s-f potential
              4
            2     16.33086500           281.07158100
            2      8.55654200            61.71660400
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            p-f potential
              6
            2     14.47033700            67.45738000
            2     13.81619400           134.93350300
            2      8.42492400            14.71634400
            2      8.09272800            29.51851200
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            d-f potential
              6
            2     14.88633100            35.44781500
            2     15.14631900            53.14346600
            2      5.90826700             9.17922300
            2      5.59432200            13.24025300
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            -TE     0
            TE-ECP     3     28
            f potential
              2
            2     15.20616800           -15.74545000
            2     15.20170200           -20.74244800
            s-f potential
              4
            2     16.81447300           281.04584300
            2      8.79352600            61.62065600
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            p-f potential
              6
            2     14.87780100            67.44946400
            2     14.26973100           134.90430400
            2      8.72443500            14.68954700
            2      8.29151500            29.41506300
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            d-f potential
              6
            2     15.20500800            35.43205700
            2     15.22584800            53.13568700
            2      6.07176900             9.06980200
            2      5.80476000            13.12230400
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            -I     0
            I-ECP     3     28
            f potential
              4
            2     19.45860900           -21.84204000
            2     19.34926000           -28.46819100
            2      4.82376700            -0.24371300
            2      4.88431500            -0.32080400
            s-f potential
              7
            2     40.01583500            49.99429300
            2     17.42974700           281.02531700
            2      9.00548400            61.57332600
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            p-f potential
              8
            2     15.35546600            67.44284100
            2     14.97183300           134.88113700
            2      8.96016400            14.67505100
            2      8.25909600            29.37566600
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            d-f potential
              10
            2     15.06890800            35.43952900
            2     14.55532200            53.17605700
            2      6.71864700             9.06719500
            2      6.45639300            13.20693700
            2      1.19177900             0.08933500
            2      1.29115700             0.05238000
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            -XE     0
            XE-ECP     3     28
            f potential
              4
            2     20.88155700           -23.08929500
            2     20.78344300           -30.07447500
            2      5.25338900            -0.28822700
            2      5.36118800            -0.38692400
            s-f potential
              7
            2     40.00518400            49.99796200
            2     17.81221400           281.01330300
            2      9.30415000            61.53825500
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            p-f potential
              8
            2     15.70177200            67.43914200
            2     15.25860800           134.87471100
            2      9.29218400            14.66330000
            2      8.55900300            29.35473000
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            d-f potential
              10
            2     15.18560000            35.43690800
            2     14.28450000            53.19577200
            2      7.12188900             9.04623200
            2      6.99196300            13.22368100
            2      0.62394600             0.08485300
            2      0.64728400             0.04415500
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            -CS     0
            CS-ECP     3     46
            f potential
              1
            2      3.1232690            -28.8843090
            s-f potential
              3
            2      4.0797500             84.5477300
            2      2.4174060             16.6541730
            2      3.1232690             28.8843090
            p-f potential
              3
            2      5.5140800            157.0490590
            2      2.1603160             26.4233070
            2      3.1232690             28.8843090
            d-f potential
              3
            2      1.8074100             13.1727530
            2      0.8581820              3.3428330
            2      3.1232690             28.8843090
            -BA     0
            BA-ECP     3     46
            f potential
              1
            2      3.5894650            -33.4731740
            s-f potential
              3
            2      9.5269860            427.8458160
            2      4.4875100            204.4175300
            2      3.5894650             33.4731740
            p-f potential
              3
            2      8.3159300            293.6058640
            2      4.2922170            294.1933160
            2      3.5894650             33.4731740
            d-f potential
              3
            2      5.9161080            112.5504020
            2      2.8748420            181.7826210
            2      3.5894650             33.4731740
            -LA     0
            LA-ECP     3     46
            f potential
              1
            2      4.0286000            -36.0100160
            s-f potential
              3
            2      3.3099000             91.9321770
            2      1.6550000             -3.7887640
            2      4.0286000             36.0100160
            p-f potential
              3
            2      2.8368000             63.7594860
            2      1.4184000             -0.6479580
            2      4.0286000             36.0100160
            d-f potential
              3
            2      2.0213000             36.1161730
            2      1.0107000              0.2191140
            2      4.0286000             36.0100160
            -HF     0
            HF-ECP     3     60
            f potential
              1
            2      1.78576984            10.04672251
            s-f potential
              3
            2     14.76995900          1499.28471073
            2      7.38497940            40.28210136
            2      1.78576984           -10.04672251
            p-f potential
              3
            2      9.84948950           397.73300533
            2      4.92474450            19.31640586
            2      1.78576984           -10.04672251
            d-f potential
              3
            2      6.09675640           101.32980526
            2      3.04837820             5.87343821
            2      1.78576984           -10.04672251
            -TA     0
            TA-ECP     3     60
            f potential
              1
            2      2.01788111            12.01796094
            s-f potential
              3
            2     14.54640770          1345.88064703
            2      7.27320380            36.76680620
            2      2.01788111           -12.01796094
            p-f potential
              3
            2      9.93556529           378.42530145
            2      4.96778243            22.29309086
            2      2.01788111           -12.01796094
            d-f potential
              3
            2      6.34737691           104.88395571
            2      3.17368846             8.75584805
            2      2.01788111           -12.01796094
            -W     0
            W-ECP     3     60
            f potential
              1
            2      2.25888846            14.15257947
            s-f potential
              3
            2     14.32285640          1192.39588226
            2      7.16142810            32.52293315
            2      2.25888846           -14.15257947
            p-f potential
              3
            2     10.02164110           359.03196711
            2      5.01082040            24.03038019
            2      2.25888846           -14.15257947
            d-f potential
              3
            2      6.59799743           108.30134897
            2      3.29899871            10.98252827
            2      2.25888846           -14.15257947
            -RE     0
            RE-ECP     3     60
            f potential
              1
            2      2.50865059            16.44985227
            s-f potential
              3
            2     14.09930510          1038.95157226
            2      7.04965250            29.56173830
            2      2.50865059           -16.44985227
            p-f potential
              3
            2     10.10771690           339.54350965
            2      5.05385830            24.91369646
            2      2.50865059           -16.44985227
            d-f potential
              3
            2      6.84861794           111.69965275
            2      3.42430897            12.62432927
            2      2.50865059           -16.44985227
            -OS     0
            OS-ECP     3     60
            f potential
              1
            2      2.76707510            18.90945701
            s-f potential
              3
            2     13.87575390           885.40571914
            2      6.93787690            25.96704014
            2      2.76707510           -18.90945701
            p-f potential
              3
            2     10.19379260           320.08390185
            2      5.09689620            26.14876493
            2      2.76707510           -18.90945701
            d-f potential
              3
            2      7.09923846           115.04484313
            2      3.54961923            13.62257457
            2      2.76707510           -18.90945701
            -IR     0
            IR-ECP     3     60
            f potential
              1
            2      3.03407192            21.53103107
            s-f potential
              3
            2     13.65220260           732.26919978
            2      6.82610130            26.48472087
            2      3.03407192           -21.53103107
            p-f potential
              3
            2     10.27986840           299.48947357
            2      5.13993410            26.46623354
            2      3.03407192           -21.53103107
            d-f potential
              3
            2      7.34985897           124.45759451
            2      3.67492949            14.03599518
            2      3.03407192           -21.53103107
            -PT     0
            PT-ECP     3     60
            f potential
              1
            2      3.30956857            24.31437573
            s-f potential
              3
            2     13.42865130           579.22386092
            2      6.71432560            29.66949062
            2      3.30956857           -24.31437573
            p-f potential
              3
            2     10.36594420           280.86077422
            2      5.18297210            26.74538204
            2      3.30956857           -24.31437573
            d-f potential
              3
            2      7.60047949           120.39644429
            2      3.80023974            15.81092058
            2      3.30956857           -24.31437573
            -AU     0
            AU-ECP     3     60
            f potential
              2
            2      4.78982000            30.49008890
            2      2.39491000             5.17107381
            s-f potential
              4
            2     13.20510000           426.84667920
            2      6.60255000            37.00708285
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            p-f potential
              4
            2     10.45202000           261.19958038
            2      5.22601000            26.96249604
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            d-f potential
              4
            2      7.85110000           124.79066561
            2      3.92555000            16.30072573
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            -HG     0
            HG-ECP     3     60
            f potential
              1
            2      3.88579112            30.36499643
            s-f potential
              3
            2     12.98154870           275.73721174
            2      6.49077440            49.08921249
            2      3.88579112           -30.36499643
            p-f potential
              3
            2     10.53809580           241.54007398
            2      5.26904790            27.39659081
            2      3.88579112           -30.36499643
            d-f potential
              3
            2      8.10172051           127.86700761
            2      4.05086026            16.60831151
            2      3.88579112           -30.36499643
            -TL     0
            TL-ECP     3     60
            f potential
              4
            2      5.62639900            15.82548800
            2      5.54895200            21.10402100
            2      2.87494600             2.91512700
            2      2.82145100             3.89690300
            s-f potential
              6
            2     12.16780500           281.28466300
            2      8.29490900            62.43425100
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            p-f potential
              8
            2      7.15149200             4.63340800
            2      5.17286500             9.34175600
            2      9.89107200            72.29925300
            2      9.00339100           144.55803700
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            d-f potential
              8
            2      7.13021800            35.94303900
            2      6.92690600            53.90959300
            2      5.41757000            10.38193900
            2      5.13868100            15.58382200
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            -PB     0
            PB-ECP     3     60
            f potential
              2
            2      3.88751200            12.20989200
            2      3.81196300            16.19029100
            s-f potential
              4
            2     12.29630300           281.28549900
            2      8.63263400            62.52021700
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            p-f potential
              6
            2     10.24179000            72.27689700
            2      8.92417600           144.59108300
            2      6.58134200             4.75869300
            2      6.25540300             9.94062100
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            d-f potential
              6
            2      7.75433600            35.84850700
            2      7.72028100            53.72434200
            2      4.97026400            10.11525600
            2      4.56378900            14.83373100
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            -BI     0
            BI-ECP     3     60
            f potential
              2
            2      4.21454600            13.71338300
            2      4.13340000            18.19430800
            s-f potential
              4
            2     13.04309000           283.26422700
            2      8.22168200            62.47195900
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            p-f potential
              6
            2     10.46777700            72.00149900
            2      9.11890100           144.00227700
            2      6.75479100             5.00794500
            2      6.25259200             9.99155000
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            d-f potential
              6
            2      8.08147400            36.39625900
            2      7.89059500            54.59766400
            2      4.95555600             9.98429400
            2      4.70455900            14.98148500
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            -PO     0
            PO-ECP     3     60
            f potential
              4
            2      5.01327000            17.42829500
            2      4.98464000            23.38035300
            2      1.32676000             0.16339200
            2      1.52875800             0.32456600
            s-f potential
              6
            2     13.27722700           283.24470600
            2      8.39951800            62.39646100
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            p-f potential
              8
            2     10.66568200            71.99171600
            2      9.28375300           143.97187100
            2      6.87274900             4.94961500
            2      6.32615000             9.74049900
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            d-f potential
              8
            2      8.21486600            36.37838300
            2      8.00869600            54.56271500
            2      5.05522700             9.88949900
            2      4.78255300            14.69387700
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            -AT     0
            AT-ECP     3     60
            f potential
              4
            2      5.81216300            19.87019800
            2      5.75371500            26.41645200
            2      2.51347200             0.99497000
            2      2.53626100             1.49070100
            s-f potential
              7
            2     30.20083200            49.95715800
            2     13.61230600           283.21037100
            2      8.52934000            62.28105200
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            p-f potential
              8
            2     10.85406500            71.98237100
            2      9.46822900           143.90353200
            2      7.03111400             4.87175900
            2      6.14385800             8.98305900
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            d-f potential
              8
            2      8.31351500            36.36323700
            2      7.99896500            54.54897000
            2      5.17996600             9.77628500
            2      4.94222600            14.26475500
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            -RN     0
            RN-ECP     3     60
            f potential
              4
            2      6.34857100            21.79729000
            2      6.29594900            28.94680500
            2      2.88211800             1.44736500
            2      2.90804800             2.17796400
            s-f potential
              7
            2     30.15124200            49.96555100
            2     14.52124100           283.07000000
            2      8.05203800            62.00287000
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            p-f potential
              8
            2     11.00994200            71.96911900
            2      9.61762500           143.86055900
            2      7.33600800             4.71476100
            2      6.40625300             9.01306500
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            d-f potential
              8
            2      8.36922000            36.36836500
            2      8.11697500            54.55176100
            2      5.35365600             9.63448700
            2      5.09721200            14.38790200
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            
 Initial command:
 /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe "/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/New_Molecules/B3LYPDBJ_def2SVPD/Gau-22151.inp" -scrdir="/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/New_Molecules/B3LYPDBJ_def2SVPD/"
 Entering Link 1 = /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe PID=     22174.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 16 program.  It is based on
 the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is
 subject to restrictions as set forth in subparagraphs (a)
 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
 Gaussian, Inc.
 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------
  

 Cite this work as:
 Gaussian 16, Revision A.03,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, 
 G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, 
 J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, 
 J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, 
 F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, 
 T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, 
 G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, 
 J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, 
 T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, 
 F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, 
 V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, 
 J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, 
 J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, 
 J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
 
 ******************************************
 Gaussian 16:  ES64L-G16RevA.03 25-Dec-2016
                12-Aug-2021 
 ******************************************
 %NoSave
 %nproc=8
 Will use up to    8 processors via shared memory.
 %mem=40GB
 %chk=10_L-serine_conformer05_STD_B3LYPDBJ_def2SVPD
 ----------------------------------------------------------------------
 #P B3LYP/Gen EmpiricalDispersion=GD3BJ Integral=UltraFineGrid SCF=(NoS
 ymm,MaxCyc=120) Polar=ROA Guess=Read Geom=Check CPHF=RdFreq
 ----------------------------------------------------------------------
 1/29=2,38=1,83=21,172=1/1;
 2/12=2,40=1/2;
 3/5=7,11=2,14=-4,25=1,30=1,36=2,74=-5,75=-5,116=-2,124=41/1,2,3;
 4/5=1,9=2/1;
 5/5=2,7=120,38=6,98=1/2;
 8/6=4,10=90,11=11/1;
 10/13=10,49=112,72=3/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7/8=1,25=21/16;
 99/5=1/99;
 Leave Link    1 at Thu Aug 12 20:21:07 2021, MaxMem=  5368709120 cpu:               0.9 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l101.exe)
 -----------------
 ROA calculations.
 -----------------
 Structure from the checkpoint file:  "10_L-serine_conformer05_STD_B3LYPDBJ_def2SVPD.chk"
 Charge =  0 Multiplicity = 1
 No Z-Matrix found in chk file; cartesian coordinates used.
  C                                                -1.143775000000     -0.674095000000     -0.437636000000
  C                                                -0.192819000000      0.114958000000      0.470853000000
  C                                                 1.243923000000     -0.263455000000      0.087563000000
  O                                                 1.874804000000      0.673356000000     -0.628783000000
  O                                                -2.504247000000     -0.351006000000     -0.184987000000
  N                                                -0.416115000000      1.547904000000      0.283938000000
  O                                                 1.734731000000     -1.321804000000      0.371413000000
  H                                                -0.341797000000     -0.217774000000      1.503620000000
  H                                                -0.962424000000     -0.398578000000     -1.477959000000
  H                                                -0.944875000000     -1.741017000000     -0.322569000000
  H                                                 1.241903000000      1.425342000000     -0.687718000000
  H                                                -1.387261000000      1.719755000000      0.048304000000
  H                                                -0.202584000000      2.074274000000      1.121954000000
  H                                                -2.776443000000     -0.766154000000      0.640980000000
 Recover connectivity data from disk.
 ITRead=  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
 NAtoms=     14 NQM=       14 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12          16          16          14          16           1           1           1
 AtmWgt=  12.0000000  12.0000000  12.0000000  15.9949146  15.9949146  14.0030740  15.9949146   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           0           0           0           2           0           1           1           1
 AtZEff=   3.6000000   3.6000000   3.6000000   5.6000000   5.6000000   4.5500000   5.6000000   1.0000000   1.0000000   1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.4037610   0.0000000   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000   6.0000000   6.0000000   8.0000000   8.0000000   7.0000000   8.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14
 IAtWgt=           1           1           1           1
 AtmWgt=   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           1           1
 AtZEff=   1.0000000   1.0000000   1.0000000   1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000   1.0000000   1.0000000
 Using perturbation frequencies:    0.088559
 Leave Link  101 at Thu Aug 12 20:21:08 2021, MaxMem=  5368709120 cpu:               0.9 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.143775   -0.674095   -0.437636
      2          6           0       -0.192819    0.114958    0.470853
      3          6           0        1.243923   -0.263455    0.087563
      4          8           0        1.874804    0.673356   -0.628783
      5          8           0       -2.504247   -0.351006   -0.184987
      6          7           0       -0.416115    1.547904    0.283938
      7          8           0        1.734731   -1.321804    0.371413
      8          1           0       -0.341797   -0.217774    1.503620
      9          1           0       -0.962424   -0.398578   -1.477959
     10          1           0       -0.944875   -1.741017   -0.322569
     11          1           0        1.241903    1.425342   -0.687718
     12          1           0       -1.387261    1.719755    0.048304
     13          1           0       -0.202584    2.074274    1.121954
     14          1           0       -2.776443   -0.766154    0.640980
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.533713   0.000000
     3  C    2.479024   1.534384   0.000000
     4  O    3.311190   2.407503   1.337452   0.000000
     5  O    1.420951   2.447437   3.759086   4.519111   0.000000
     6  N    2.446924   1.462235   2.464815   2.616525   2.861127
     7  O    3.059393   2.406163   1.200652   2.236219   4.384172
     8  H    2.149389   1.095223   2.126455   3.202277   2.746877
     9  H    1.091361   2.157285   2.708705   3.149604   2.012774
    10  H    1.091386   2.154008   2.672496   3.724722   2.093490
    11  H    3.187732   2.262260   1.858252   0.984642   4.176337
    12  H    2.454779   2.044655   3.295116   3.492058   2.364346
    13  H    3.297225   2.064691   2.937231   3.056664   3.589949
    14  H    1.958952   2.735035   4.089293   5.031758   0.963670
                    6          7          8          9         10
     6  N    0.000000
     7  O    3.587341   0.000000
     8  H    2.147269   2.610123   0.000000
     9  H    2.681702   3.398112   3.050849   0.000000
    10  H    3.385918   2.799578   2.453353   1.771264   0.000000
    11  H    1.925658   2.985205   3.163842   2.968202   3.865380
    12  H    1.013992   4.370619   2.639121   2.645241   3.508589
    13  H    1.012389   3.981187   2.327774   3.667683   4.146575
    14  H    3.324679   4.553252   2.640524   2.813482   2.287668
                   11         12         13         14
    11  H    0.000000
    12  H    2.746072   0.000000
    13  H    2.404697   1.637641   0.000000
    14  H    4.766046   2.908751   3.863175   0.000000
 Stoichiometry    C3H7NO3
 Framework group  C1[X(C3H7NO3)]
 Deg. of freedom    36
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.91D-16
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.143775   -0.674095   -0.437636
      2          6           0       -0.192819    0.114958    0.470853
      3          6           0        1.243923   -0.263455    0.087563
      4          8           0        1.874804    0.673356   -0.628783
      5          8           0       -2.504247   -0.351006   -0.184987
      6          7           0       -0.416115    1.547904    0.283938
      7          8           0        1.734731   -1.321804    0.371413
      8          1           0       -0.341797   -0.217774    1.503620
      9          1           0       -0.962424   -0.398578   -1.477959
     10          1           0       -0.944875   -1.741017   -0.322569
     11          1           0        1.241903    1.425342   -0.687718
     12          1           0       -1.387261    1.719755    0.048304
     13          1           0       -0.202584    2.074274    1.121954
     14          1           0       -2.776443   -0.766154    0.640980
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.5014835           1.8258175           1.4640838
 Leave Link  202 at Thu Aug 12 20:21:08 2021, MaxMem=  5368709120 cpu:               1.0 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l301.exe)
 General basis read from cards:  (5D, 7F)
 Centers:       8      9     10     11     12     13     14
 S 3 1.00
     Exponent=  1.3010701000D+01 Coefficients=  1.9682158000D-02
     Exponent=  1.9622572000D+00 Coefficients=  1.3796524000D-01
     Exponent=  4.4453796000D-01 Coefficients=  4.7831935000D-01
 S 1 1.00
     Exponent=  1.2194962000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  8.0000000000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  1.1704099050D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       1      2      3
 S 5 1.00
     Exponent=  1.2384016938D+03 Coefficients=  5.4568832082D-03
     Exponent=  1.8629004992D+02 Coefficients=  4.0638409211D-02
     Exponent=  4.2251176346D+01 Coefficients=  1.8025593888D-01
     Exponent=  1.1676557932D+01 Coefficients=  4.6315121755D-01
     Exponent=  3.5930506482D+00 Coefficients=  4.4087173314D-01
 S 1 1.00
     Exponent=  4.0245147363D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  1.3090182668D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  6.7053540256D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  9.4680970621D+00 Coefficients=  3.8387871728D-02
     Exponent=  2.0103545142D+00 Coefficients=  2.1117025112D-01
     Exponent=  5.4771004707D-01 Coefficients=  5.1328172114D-01
 P 1 1.00
     Exponent=  1.5268613795D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  8.0000000000D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.1713185140D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       6
 S 5 1.00
     Exponent=  1.7128415853D+03 Coefficients= -5.3934125305D-03
     Exponent=  2.5764812677D+02 Coefficients= -4.0221581118D-02
     Exponent=  5.8458245853D+01 Coefficients= -1.7931144990D-01
     Exponent=  1.6198367905D+01 Coefficients= -4.6376317823D-01
     Exponent=  5.0052600809D+00 Coefficients= -4.4171422662D-01
 S 1 1.00
     Exponent=  5.8731856571D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  1.8764592253D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  9.6171241529D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  1.3571470233D+01 Coefficients= -4.0072398852D-02
     Exponent=  2.9257372874D+00 Coefficients= -2.1807045028D-01
     Exponent=  7.9927750754D-01 Coefficients= -5.1294466049D-01
 P 1 1.00
     Exponent=  2.1954348034D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.0000000000D+00 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.6697708112D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       4      5      7
 S 5 1.00
     Exponent=  2.2661767785D+03 Coefficients= -5.3431809926D-03
     Exponent=  3.4087010191D+02 Coefficients= -3.9890039230D-02
     Exponent=  7.7363135167D+01 Coefficients= -1.7853911985D-01
     Exponent=  2.1479644940D+01 Coefficients= -4.6427684959D-01
     Exponent=  6.6589433124D+00 Coefficients= -4.4309745172D-01
 S 1 1.00
     Exponent=  8.0975975668D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  2.5530772234D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  7.6572453250D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  1.7721504317D+01 Coefficients=  4.3394573193D-02
     Exponent=  3.8635505440D+00 Coefficients=  2.3094120765D-01
     Exponent=  1.0480920883D+00 Coefficients=  5.1375311064D-01
 P 1 1.00
     Exponent=  2.7641544411D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  6.9002276350D-02 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.2000000000D+00 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.7992024323D-01 Coefficients=  1.0000000000D+00
 ****
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   219 symmetry adapted cartesian basis functions of A   symmetry.
 There are   205 symmetry adapted basis functions of A   symmetry.
   205 basis functions,   303 primitive gaussians,   219 cartesian basis functions
    28 alpha electrons       28 beta electrons
       nuclear repulsion energy       323.3201492639 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=141
 NAtoms=   14 NActive=   14 NUniq=   14 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 R6Disp:  Grimme-D3(BJ) Dispersion energy=       -0.0187212588 Hartrees.
 Nuclear repulsion after empirical dispersion term =      323.3014280050 Hartrees.
 Leave Link  301 at Thu Aug 12 20:21:09 2021, MaxMem=  5368709120 cpu:               4.4 elap:               0.6
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 One-electron integral symmetry used in STVInt
 NBasis=   205 RedAO= T EigKep=  5.97D-05  NBF=   205
 NBsUse=   205 1.00D-06 EigRej= -1.00D+00 NBFU=   205
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   219   219   219   219   219 MxSgAt=    14 MxSgA2=    14.
 Leave Link  302 at Thu Aug 12 20:21:09 2021, MaxMem=  5368709120 cpu:               1.5 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l303.exe)
 DipDrv:  MaxL=2.
 Leave Link  303 at Thu Aug 12 20:21:09 2021, MaxMem=  5368709120 cpu:               0.4 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l401.exe)
 Initial guess from the checkpoint file:  "10_L-serine_conformer05_STD_B3LYPDBJ_def2SVPD.chk"
 SCF N**3 symmetry information disabled.
 B after Tr=    -0.000000   -0.000000    0.000000
         Rot=    1.000000    0.000000   -0.000000    0.000000 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Thu Aug 12 20:21:09 2021, MaxMem=  5368709120 cpu:               1.5 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l502.exe)
 Integral symmetry usage will be decided dynamically.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=  5368709120 LenX=  5368609234 LenY=  5368560832
 Requested convergence on RMS density matrix=1.00D-08 within 120 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=           0 FoldK=F
 IRaf= 990000000 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=         0 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -398.716727968206    
 DIIS: error= 3.33D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -398.716727968206     IErMin= 1 ErrMin= 3.33D-03
 ErrMax= 3.33D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.60D-03 BMatP= 9.60D-03
 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.33D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.269 Goal=   None    Shift=    0.000
 GapD=    0.269 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1.
 RMSDP=5.44D-03 MaxDP=1.99D-01              OVMax= 1.72D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.41D-03    CP:  1.02D+00
 E= -398.725518561560     Delta-E=       -0.008790593354 Rises=F Damp=F
 DIIS: error= 9.82D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -398.725518561560     IErMin= 2 ErrMin= 9.82D-04
 ErrMax= 9.82D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-04 BMatP= 9.60D-03
 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.82D-03
 Coeff-Com:  0.748D-01 0.925D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.741D-01 0.926D+00
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=3.38D-04 MaxDP=7.61D-03 DE=-8.79D-03 OVMax= 7.24D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.88D-04    CP:  1.02D+00  1.03D+00
 E= -398.725284101377     Delta-E=        0.000234460183 Rises=F Damp=F
 DIIS: error= 1.19D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -398.725518561560     IErMin= 2 ErrMin= 9.82D-04
 ErrMax= 1.19D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-03 BMatP= 6.15D-04
 IDIUse=3 WtCom= 2.25D-01 WtEn= 7.75D-01
 Coeff-Com: -0.175D-01 0.567D+00 0.450D+00
 Coeff-En:   0.000D+00 0.587D+00 0.413D+00
 Coeff:     -0.392D-02 0.583D+00 0.421D+00
 Gap=     0.266 Goal=   None    Shift=    0.000
 RMSDP=1.55D-04 MaxDP=5.40D-03 DE= 2.34D-04 OVMax= 4.10D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  8.68D-05    CP:  1.03D+00  1.04D+00  6.11D-01
 E= -398.725994427255     Delta-E=       -0.000710325878 Rises=F Damp=F
 DIIS: error= 2.10D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -398.725994427255     IErMin= 4 ErrMin= 2.10D-04
 ErrMax= 2.10D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-05 BMatP= 6.15D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.10D-03
 Coeff-Com: -0.121D-01 0.290D+00 0.229D+00 0.493D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.121D-01 0.289D+00 0.229D+00 0.494D+00
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=3.41D-05 MaxDP=1.13D-03 DE=-7.10D-04 OVMax= 8.40D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.11D-05    CP:  1.03D+00  1.05D+00  6.12D-01  9.05D-01
 E= -398.726008985925     Delta-E=       -0.000014558671 Rises=F Damp=F
 DIIS: error= 4.13D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -398.726008985925     IErMin= 5 ErrMin= 4.13D-05
 ErrMax= 4.13D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.71D-07 BMatP= 1.64D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.434D-02 0.882D-01 0.704D-01 0.226D+00 0.619D+00
 Coeff:     -0.434D-02 0.882D-01 0.704D-01 0.226D+00 0.619D+00
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=7.74D-06 MaxDP=3.10D-04 DE=-1.46D-05 OVMax= 5.87D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  7.31D-06    CP:  1.03D+00  1.05D+00  6.15D-01  9.08D-01  9.29D-01
 E= -398.726009325782     Delta-E=       -0.000000339857 Rises=F Damp=F
 DIIS: error= 3.70D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -398.726009325782     IErMin= 6 ErrMin= 3.70D-05
 ErrMax= 3.70D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-07 BMatP= 9.71D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.460D-03 0.466D-03 0.101D-02 0.554D-01 0.461D+00 0.482D+00
 Coeff:     -0.460D-03 0.466D-03 0.101D-02 0.554D-01 0.461D+00 0.482D+00
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=4.04D-06 MaxDP=1.46D-04 DE=-3.40D-07 OVMax= 2.79D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.14D-06    CP:  1.03D+00  1.05D+00  6.17D-01  9.21D-01  9.37D-01
                    CP:  6.13D-01
 E= -398.726009777598     Delta-E=       -0.000000451816 Rises=F Damp=F
 DIIS: error= 6.34D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -398.726009777598     IErMin= 7 ErrMin= 6.34D-06
 ErrMax= 6.34D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.57D-09 BMatP= 5.90D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.460D-04-0.464D-02-0.342D-02 0.111D-01 0.172D+00 0.212D+00
 Coeff-Com:  0.613D+00
 Coeff:      0.460D-04-0.464D-02-0.342D-02 0.111D-01 0.172D+00 0.212D+00
 Coeff:      0.613D+00
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=1.11D-06 MaxDP=7.14D-05 DE=-4.52D-07 OVMax= 2.24D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  7.91D-07    CP:  1.03D+00  1.05D+00  6.18D-01  9.25D-01  9.54D-01
                    CP:  6.06D-01  8.32D-01
 E= -398.726009784697     Delta-E=       -0.000000007098 Rises=F Damp=F
 DIIS: error= 1.88D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -398.726009784697     IErMin= 8 ErrMin= 1.88D-06
 ErrMax= 1.88D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-09 BMatP= 9.57D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.472D-04-0.202D-02-0.154D-02 0.841D-03 0.462D-01 0.649D-01
 Coeff-Com:  0.331D+00 0.561D+00
 Coeff:      0.472D-04-0.202D-02-0.154D-02 0.841D-03 0.462D-01 0.649D-01
 Coeff:      0.331D+00 0.561D+00
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=3.62D-07 MaxDP=2.54D-05 DE=-7.10D-09 OVMax= 8.58D-06

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.22D-07    CP:  1.03D+00  1.05D+00  6.18D-01  9.24D-01  9.53D-01
                    CP:  6.13D-01  8.37D-01  7.49D-01
 E= -398.726009785993     Delta-E=       -0.000000001296 Rises=F Damp=F
 DIIS: error= 3.69D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -398.726009785993     IErMin= 9 ErrMin= 3.69D-07
 ErrMax= 3.69D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.10D-11 BMatP= 1.53D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.204D-04-0.583D-03-0.452D-03-0.794D-03 0.585D-02 0.105D-01
 Coeff-Com:  0.972D-01 0.244D+00 0.645D+00
 Coeff:      0.204D-04-0.583D-03-0.452D-03-0.794D-03 0.585D-02 0.105D-01
 Coeff:      0.972D-01 0.244D+00 0.645D+00
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=8.83D-08 MaxDP=5.49D-06 DE=-1.30D-09 OVMax= 1.80D-06

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.19D-08    CP:  1.03D+00  1.05D+00  6.18D-01  9.24D-01  9.53D-01
                    CP:  6.14D-01  8.52D-01  7.69D-01  7.81D-01
 E= -398.726009786030     Delta-E=       -0.000000000037 Rises=F Damp=F
 DIIS: error= 1.36D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -398.726009786030     IErMin=10 ErrMin= 1.36D-07
 ErrMax= 1.36D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.70D-12 BMatP= 7.10D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.499D-05-0.855D-04-0.672D-04-0.501D-03-0.157D-02-0.132D-02
 Coeff-Com:  0.177D-01 0.701D-01 0.326D+00 0.589D+00
 Coeff:      0.499D-05-0.855D-04-0.672D-04-0.501D-03-0.157D-02-0.132D-02
 Coeff:      0.177D-01 0.701D-01 0.326D+00 0.589D+00
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=2.18D-08 MaxDP=6.12D-07 DE=-3.68D-11 OVMax= 5.48D-07

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.88D-08    CP:  1.03D+00  1.05D+00  6.18D-01  9.24D-01  9.53D-01
                    CP:  6.14D-01  8.52D-01  7.76D-01  7.83D-01  8.24D-01
 E= -398.726009786036     Delta-E=       -0.000000000006 Rises=F Damp=F
 DIIS: error= 2.66D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -398.726009786036     IErMin=11 ErrMin= 2.66D-08
 ErrMax= 2.66D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.30D-13 BMatP= 9.70D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.845D-06 0.120D-05 0.944D-06-0.175D-03-0.107D-02-0.138D-02
 Coeff-Com:  0.148D-02 0.151D-01 0.106D+00 0.280D+00 0.601D+00
 Coeff:      0.845D-06 0.120D-05 0.944D-06-0.175D-03-0.107D-02-0.138D-02
 Coeff:      0.148D-02 0.151D-01 0.106D+00 0.280D+00 0.601D+00
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=5.99D-09 MaxDP=1.21D-07 DE=-6.25D-12 OVMax= 1.44D-07

 SCF Done:  E(RB3LYP) =  -398.726009786     A.U. after   11 cycles
            NFock= 11  Conv=0.60D-08     -V/T= 2.0093
 KE= 3.950416398356D+02 PE=-1.579728792141D+03 EE= 4.626597145146D+02
 Leave Link  502 at Thu Aug 12 20:21:31 2021, MaxMem=  5368709120 cpu:             174.3 elap:              21.9
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   205
 NBasis=   205 NAE=    28 NBE=    28 NFC=     0 NFV=     0
 NROrb=    205 NOA=    28 NOB=    28 NVA=   177 NVB=   177

 **** Warning!!: The largest alpha MO coefficient is  0.31201808D+02

 Leave Link  801 at Thu Aug 12 20:21:31 2021, MaxMem=  5368709120 cpu:               0.3 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1002.exe)
 Minotr:  Closed shell wavefunction.
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
                with respect to quadrupole field.
          Differentiating once with respect to magnetic field using GIAOs.
          Electric field/nuclear overlap derivatives assumed to be zero.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
         4250 words used for storage of precomputed grid.
 Two-electron integral symmetry used by symmetrizing perturbed Fock matrices.
          MDV=    5368709120 using IRadAn=       1.
          Solving linear equations simultaneously, MaxMat=     384.
          Doing perturbations at frequencies    0.088559
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=      6100 IOpCl=  0 I1Cent=           7 NGrid=          14
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 FoFJK:  IHMeth= 1 ICntrl=    6127 DoSepK=F KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 CalDSu exits because no D1Ps are significant.
          There are    12 degrees of freedom in the 1st order CPHF.  IDoFFX=0 NUNeed=    12.
     11 vectors produced by pass  0 Test12= 8.26D-14 8.33D-09 XBig12= 1.00D+00 4.01D-01.
 AX will form    11 AO Fock derivatives at one time.
     11 vectors produced by pass  1 Test12= 8.26D-14 8.33D-09 XBig12= 3.38D-01 9.16D-02.
     11 vectors produced by pass  2 Test12= 8.26D-14 8.33D-09 XBig12= 3.59D-02 2.43D-02.
     11 vectors produced by pass  3 Test12= 8.26D-14 8.33D-09 XBig12= 1.25D-03 5.08D-03.
     11 vectors produced by pass  4 Test12= 8.26D-14 8.33D-09 XBig12= 2.96D-05 1.13D-03.
     11 vectors produced by pass  5 Test12= 8.26D-14 8.33D-09 XBig12= 6.44D-07 1.15D-04.
     11 vectors produced by pass  6 Test12= 8.26D-14 8.33D-09 XBig12= 9.33D-09 1.76D-05.
     11 vectors produced by pass  7 Test12= 8.26D-14 8.33D-09 XBig12= 7.58D-11 1.55D-06.
      8 vectors produced by pass  8 Test12= 8.26D-14 8.33D-09 XBig12= 3.85D-13 1.39D-07.
 InvSVY:  IOpt=1 It=  1 EMax= 2.49D-14
 Solved reduced A of dimension    96 with    12 vectors.
 FullF1:  Do perturbations      1 to      12.
 SCF Polarizability for W=    0.088559:
                1             2             3 
      1  0.663905D+02
      2 -0.173700D+01  0.628956D+02
      3 -0.224008D+01 -0.270016D+01  0.515673D+02
 Isotropic polarizability for W=    0.088559       60.28 Bohr**3.
 Dipole-quadrupole polarizability for W=    0.088559:
                 1             2             3 
      1  -0.304036D+02 -0.131050D+02 -0.883146D+01
      2   0.189555D+02  0.988422D+01  0.413863D+01
      3   0.114481D+02  0.322080D+01  0.469283D+01
      4  -0.112057D+02  0.768342D+01 -0.153870D+02
      5  -0.862472D+00 -0.162952D+02 -0.160738D+02
      6  -0.698152D+01  0.109649D+02  0.501325D+01
 Dipole-magnetic dipole polarizability for W=    0.088559:
                 1             2             3 
      1   0.276982D+01  0.547036D+00 -0.654704D+00
      2  -0.235977D+01 -0.598318D+01 -0.101400D+02
      3   0.677080D+01 -0.300049D+01  0.383323D+01
 DQ contribution to OR G for W=    0.088559:
                 1             2             3 
      1  -0.908203D+00  0.682631D+01 -0.179245D+01
      2  -0.796899D+01 -0.840548D+01 -0.275219D+02
      3   0.189931D+01  0.112720D+02  0.931368D+01
 Optical Rotation G' tensor for W=    0.088559:
                 1             2             3 
      1  -0.130203D+01  0.310350D+00 -0.151567D+01
      2   0.310350D+00  0.120016D+01  0.125389D+01
      3  -0.151567D+01  0.125389D+01  0.721739D+00
 OR G Eigenvalues:    -2.3392     0.5472     2.4119  Iso=    -0.2066
 Eigenvectors:
   (1)   0.821805  -0.252935   0.510548
   (2)   0.520518   0.697717  -0.492191
   (3)  -0.231726   0.670235   0.705045
 w=    0.088559 a.u., Optical Rotation Beta=     -0.2066 au.
 Molar Mass =    105.0932 grams/mole, [Alpha] ( 5145.0 A) =      -99.70 deg.
 PxScal for PaGxPb-FJK:  IOpCl= 0 ISclPx=1 IMOff=     1 NMtTot=    25 NTT=   21115 ScalPx= 6.17D+01
 PxSclF for G(T1ab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=   21115 IRwP= 19996     0 IPTmp= 19977     0 ScalPx= 1.07D+03
 FullF1:  Do perturbations      1 to      30.
          There are    36 degrees of freedom in the 2nd order CPHF.
     30 vectors produced by pass  0 Test12= 1.38D-14 2.78D-09 XBig12= 1.00D+00 3.95D-01.
     30 vectors produced by pass  1 Test12= 1.38D-14 2.78D-09 XBig12= 5.51D-02 6.05D-02.
     30 vectors produced by pass  2 Test12= 1.38D-14 2.78D-09 XBig12= 4.89D-04 3.39D-03.
     30 vectors produced by pass  3 Test12= 1.38D-14 2.78D-09 XBig12= 2.61D-06 2.02D-04.
     30 vectors produced by pass  4 Test12= 1.38D-14 2.78D-09 XBig12= 1.34D-08 1.28D-05.
     30 vectors produced by pass  5 Test12= 1.38D-14 2.78D-09 XBig12= 2.83D-11 5.51D-07.
     26 vectors produced by pass  6 Test12= 1.38D-14 2.78D-09 XBig12= 3.26D-14 1.81D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 2.22D-15
 Solved reduced A of dimension   206 with    30 vectors.
 PxScal for FxTab-FJK:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=   21115 ScalPx= 2.37D+03
 PxScal for FxTab-XC:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=   21115 ScalPx= 2.37D+03
 PxSclF for G(Xab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=   21115 IRwP= 19978     0 IPTmp= 19973     0 ScalPx= 1.30D+03
 FullF1:  Do perturbations      1 to      30.
 End of Minotr F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.663905D+02 -0.173700D+01 -0.224008D+01
      2  -0.173700D+01  0.628956D+02 -0.270016D+01
      3  -0.224008D+01 -0.270016D+01  0.515673D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1   0.276982D+01  0.547036D+00 -0.654704D+00
      2  -0.235977D+01 -0.598318D+01 -0.101400D+02
      3   0.677080D+01 -0.300049D+01  0.383323D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1  -0.304036D+02 -0.131050D+02 -0.883146D+01
      2   0.189555D+02  0.988422D+01  0.413863D+01
      3   0.114481D+02  0.322080D+01  0.469283D+01
      4  -0.112057D+02  0.768342D+01 -0.153870D+02
      5  -0.862472D+00 -0.162952D+02 -0.160738D+02
      6  -0.698152D+01  0.109649D+02  0.501325D+01
 End of Minotr F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.859676D+00 -0.104529D+01 -0.645790D+00 -0.389010D+01 -0.202773D+01
      2  -0.104529D+01 -0.264507D+01 -0.593417D+00 -0.202773D+01  0.510342D+01
      3  -0.645790D+00 -0.593417D+00 -0.230658D+01 -0.647283D+00 -0.187017D+00
                 6             7             8             9            10 
      1  -0.647283D+00 -0.351187D+01 -0.381791D+00 -0.188088D+01  0.951645D+00
      2  -0.187017D+00 -0.381791D+00 -0.123296D+01 -0.131285D+01  0.151829D+01
      3  -0.192662D+01 -0.188088D+01 -0.131285D+01  0.597826D+01  0.181265D+01
                11            12            13            14            15 
      1   0.151829D+01  0.181265D+01  0.313602D+01  0.141953D+01  0.264780D+00
      2   0.148808D+01  0.207437D+00  0.141953D+01 -0.204000D+01 -0.787736D+00
      3   0.207437D+00  0.111938D+01  0.264780D+00 -0.787736D+00  0.264951D+01
                16            17            18            19            20 
      1   0.316395D+01 -0.254763D+00  0.176933D+01  0.697643D+00 -0.146410D+00
      2  -0.254763D+00 -0.500730D-01  0.331031D+01 -0.146410D+00 -0.232077D+01
      3   0.176933D+01  0.331031D+01 -0.596946D+01 -0.120605D+01  0.146209D+01
                21            22            23            24            25 
      1  -0.120605D+01  0.308230D+01 -0.329126D+01  0.159855D+01  0.733816D+00
      2   0.146209D+01 -0.329126D+01  0.469759D+01 -0.537756D+00  0.214928D+01
      3  -0.140774D+00  0.159855D+01 -0.537756D+00  0.134227D+00 -0.241341D+00
                26            27            28            29            30 
      1   0.214928D+01 -0.241341D+00  0.637011D+01  0.100651D+01 -0.219614D+01
      2  -0.590590D+00 -0.688646D+00  0.100651D+01  0.334114D+01 -0.714176D+00
      3  -0.688646D+00  0.739839D+00 -0.219614D+01 -0.714176D+00  0.149587D+01
                31            32            33            34            35 
      1  -0.162705D+01  0.380956D+01  0.457217D+00 -0.215232D+01 -0.106748D+01
      2   0.380956D+01  0.314344D-01 -0.693513D+00 -0.106748D+01 -0.383384D+00
      3   0.457217D+00 -0.693513D+00  0.107083D+00  0.151676D+01  0.146014D+01
                36            37            38            39            40 
      1   0.151676D+01 -0.660636D+01  0.383638D+00 -0.179106D+01  0.260448D+01
      2   0.146014D+01  0.383638D+00  0.985322D-02 -0.451520D+00 -0.585478D+00
      3  -0.282659D+01 -0.179106D+01 -0.451520D+00  0.120648D+01 -0.747841D+00
                41            42            43            44            45 
      1  -0.585478D+00 -0.747841D+00 -0.329703D+01 -0.864595D+00  0.705850D+00
      2   0.770694D+00 -0.691461D+00 -0.864595D+00 -0.121428D+01  0.142097D+01
      3  -0.691461D+00  0.193704D+01  0.705850D+00  0.142097D+01 -0.410321D+01
                46            47            48            49            50 
      1   0.430516D+01 -0.870023D+00 -0.533422D-01 -0.570505D+00 -0.300000D+00
      2  -0.870023D+00  0.878555D+00 -0.827094D-01 -0.300000D+00  0.242693D+01
      3  -0.533422D-01 -0.827094D-01 -0.939546D+00 -0.414353D+00 -0.130527D+01
                51            52            53            54            55 
      1  -0.414353D+00  0.146609D-01 -0.387468D+00 -0.107439D+01  0.508793D+01
      2  -0.130527D+01 -0.387468D+00 -0.348239D+01 -0.223591D+01 -0.383755D+01
      3  -0.199520D+01 -0.107439D+01 -0.223591D+01 -0.220946D+01  0.150322D+01
                56            57            58            59            60 
      1  -0.383755D+01  0.150322D+01 -0.618084D+01  0.385951D+01 -0.812880D+00
      2   0.346928D+01 -0.104650D+01  0.385951D+01 -0.107431D+02  0.157853D+01
      3  -0.104650D+01  0.122407D+01 -0.812880D+00  0.157853D+01 -0.241874D+01
                61            62            63            64            65 
      1   0.124407D+01 -0.840234D+00  0.197547D+01 -0.589951D+00 -0.712101D+00
      2  -0.840234D+00  0.116863D+01 -0.274492D+01 -0.712101D+00 -0.626064D+00
      3   0.197547D+01 -0.274492D+01  0.211924D+01  0.114726D+01  0.970085D-01
                66            67            68            69            70 
      1   0.114726D+01 -0.132705D+01 -0.633860D+00  0.244930D+00  0.119043D+01
      2   0.970085D-01 -0.633860D+00 -0.145250D+01  0.172785D+01  0.191145D+00
      3  -0.111164D+01  0.244930D+00  0.172785D+01 -0.212160D+01 -0.922986D+00
                71            72            73            74            75 
      1   0.191145D+00 -0.922986D+00 -0.398422D-01  0.339009D+00 -0.932123D+00
      2   0.236727D+01 -0.209029D+01  0.339009D+00  0.288272D+00  0.130817D+00
      3  -0.209029D+01  0.798271D+01 -0.932123D+00  0.130817D+00  0.100803D+01
                76            77            78            79            80 
      1   0.127634D+01  0.390805D+00  0.836210D-01 -0.147564D+01 -0.123233D+00
      2   0.390805D+00  0.115705D+00 -0.989528D+00 -0.123233D+00 -0.118415D+01
      3   0.836210D-01 -0.989528D+00  0.168028D+01  0.152416D+00  0.144013D+00
                81            82            83            84            85 
      1   0.152416D+00  0.631398D+00 -0.101595D+01  0.101002D+00 -0.144275D+01
      2   0.144013D+00 -0.101595D+01  0.102472D+01  0.256113D+00  0.570286D+00
      3  -0.796495D+01  0.101002D+00  0.256113D+00  0.416512D+00  0.748899D-01
                86            87            88            89            90 
      1   0.570286D+00  0.748899D-01  0.949482D+00  0.108415D+00  0.287560D+00
      2  -0.807081D+01 -0.625689D+00  0.108415D+00  0.523127D+00 -0.898462D+00
      3  -0.625689D+00 -0.933226D+00  0.287560D+00 -0.898462D+00 -0.448335D+00
                91            92            93            94            95 
      1  -0.275021D+01  0.180247D+01  0.101362D+01  0.384155D+01 -0.519776D+00
      2   0.180247D+01 -0.147886D+01  0.522862D-01 -0.519776D+00  0.438295D+01
      3   0.101362D+01  0.522862D-01 -0.481493D+00 -0.115480D+01 -0.100705D+01
                96            97            98            99           100 
      1  -0.115480D+01  0.493198D-01 -0.143853D+00  0.311054D+00 -0.656407D+01
      2  -0.100705D+01 -0.143853D+00 -0.911423D+00  0.874238D+00  0.233564D+01
      3   0.156388D+01  0.311054D+00  0.874238D+00 -0.147185D+01 -0.715245D+00
               101           102           103           104           105 
      1   0.233564D+01 -0.715245D+00  0.206554D+01 -0.171144D+01 -0.741887D-01
      2  -0.353206D+01 -0.129194D+00 -0.171144D+01  0.152687D+01 -0.143744D-01
      3  -0.129194D+00 -0.103389D+01 -0.741887D-01 -0.143744D-01  0.511007D+00
               106           107           108           109           110 
      1  -0.155967D+01  0.205627D+00 -0.450058D+00  0.464488D+00  0.870205D+00
      2   0.205627D+00 -0.492606D+00  0.628109D+00  0.870205D+00  0.913331D+00
      3  -0.450058D+00  0.628109D+00 -0.366358D+00  0.548800D+00  0.400804D+00
               111           112           113           114           115 
      1   0.548800D+00  0.730539D+00  0.216505D+00  0.799925D-01  0.767914D+00
      2   0.400804D+00  0.216505D+00  0.432350D+01  0.245171D+01  0.315440D+00
      3   0.123647D+01  0.799925D-01  0.245171D+01  0.269015D+01  0.645924D+00
               116           117           118           119           120 
      1   0.315440D+00  0.645924D+00 -0.281762D+01 -0.628425D+00  0.141320D+01
      2   0.392449D+01  0.355242D+01 -0.628425D+00 -0.810392D+00  0.410966D+00
      3   0.355242D+01  0.400857D+01  0.141320D+01  0.410966D+00 -0.169289D+01
               121           122           123           124           125 
      1  -0.169847D+01 -0.119664D+01  0.104737D+01  0.388289D+01  0.109351D+01
      2  -0.119664D+01 -0.107264D+01  0.108130D+01  0.109351D+01  0.155836D+01
      3   0.104737D+01  0.108130D+01 -0.187779D+01 -0.279472D+01 -0.141911D+01
               126 
      1  -0.279472D+01
      2  -0.141911D+01
      3   0.453161D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.509272D+00  0.123174D+01 -0.104708D+01 -0.866042D+00 -0.586012D+01
      2   0.672092D+00 -0.685007D-02  0.130997D+01  0.131514D+01 -0.818281D+00
      3  -0.206829D+01  0.172314D+01  0.559550D+00  0.467776D+01  0.763402D+01
                 6             7             8             9            10 
      1  -0.399750D+01 -0.861103D+00  0.154555D+01  0.586856D+01  0.254756D+00
      2   0.135527D+01 -0.206483D+01  0.318102D+00 -0.721188D+01  0.741420D+01
      3   0.862013D+00  0.155872D+01 -0.186245D+00 -0.875775D-01 -0.120774D+01
                11            12            13            14            15 
      1   0.149106D-01 -0.108789D+00 -0.262286D+01 -0.887037D+00  0.159976D+01
      2   0.771121D+00  0.345006D+01 -0.190001D+01 -0.416324D+00 -0.434155D+00
      3  -0.648215D+01 -0.153180D+01 -0.393333D+00 -0.225961D+01  0.216035D+01
                16            17            18            19            20 
      1   0.725708D+00  0.389267D+01 -0.186593D+00  0.208522D+01  0.123446D+01
      2  -0.569772D+01  0.276533D+00  0.152573D+01 -0.972841D+01 -0.747531D+00
      3  -0.723758D+00 -0.143356D+00 -0.111039D+00  0.717037D+01  0.237797D+01
                21            22            23            24            25 
      1  -0.331190D+01  0.221019D+01  0.655477D+01  0.527316D+01  0.613237D+00
      2  -0.425675D+01 -0.363088D+01 -0.746617D+00  0.374014D+01 -0.137335D+02
      3  -0.508209D-01  0.486713D+01 -0.107282D+02 -0.209239D+01  0.238599D+01
                26            27            28            29            30 
      1   0.627286D+01 -0.701394D+01  0.245984D+01 -0.484351D+01 -0.253262D+01
      2   0.999390D+00  0.527656D+01  0.409929D+01 -0.325975D+01  0.639653D+01
      3  -0.206567D+01 -0.938470D+00  0.731310D+01 -0.141599D+02 -0.143514D+00
                31            32            33            34            35 
      1  -0.494210D+01  0.203406D+01 -0.250611D+01 -0.125944D+01  0.279021D+01
      2  -0.129710D+01  0.142636D+01  0.528391D-01  0.307531D+01  0.159683D+01
      3  -0.991481D+01  0.590965D+01  0.295500D+01 -0.155351D+01  0.126009D+01
                36            37            38            39            40 
      1   0.230378D+01 -0.549194D+00  0.117078D+00 -0.237869D+00  0.165885D+01
      2  -0.620652D+01  0.189920D+01  0.219085D+01  0.250291D+01  0.203350D+01
      3  -0.167527D+01  0.692443D+01 -0.773537D+01 -0.200909D+01  0.159852D+01
                41            42            43            44            45 
      1   0.642578D+00 -0.204875D+01 -0.122483D+01  0.162588D+01 -0.225033D+01
      2   0.176041D+01 -0.534863D+01 -0.766554D+01 -0.411177D+01  0.126028D+02
      3   0.479845D+01 -0.231197D+01 -0.183236D+01 -0.358573D+01  0.430292D+01
                46            47            48            49            50 
      1  -0.158399D+01  0.864649D+00  0.163309D+01  0.136189D+01  0.644616D+01
      2  -0.478434D+00 -0.246138D+00  0.328564D+01 -0.113398D-01  0.586471D+00
      3   0.123864D+02 -0.693821D+01  0.110699D+01  0.375659D+01  0.913520D+00
                51            52            53            54            55 
      1  -0.178903D+01  0.137484D+01  0.945345D+01  0.603969D+01 -0.796944D+00
      2   0.762914D+00 -0.335631D+01  0.552485D+00 -0.113353D-01  0.125541D+01
      3  -0.140051D+01  0.183618D+01 -0.879243D+00 -0.269449D+01 -0.152834D+01
                56            57            58            59            60 
      1   0.124804D+01  0.474618D+01  0.137118D+00 -0.314106D+01 -0.945417D+01
      2  -0.568187D+00  0.649635D+01  0.413220D+01  0.194640D+01 -0.585210D+01
      3  -0.773767D+01  0.132011D+01  0.546241D+01  0.167704D+02 -0.145731D+01
                61            62            63            64            65 
      1  -0.178629D+00  0.225713D+01  0.252277D+01  0.555235D-01 -0.636971D+00
      2   0.182239D+01 -0.410117D+01  0.191856D+01 -0.179893D+00 -0.414063D-02
      3  -0.739167D+00 -0.927169D+00  0.446029D+01 -0.680432D+00 -0.356601D+00
                66            67            68            69            70 
      1  -0.185696D+00  0.258728D+00 -0.126134D+01 -0.524307D+00 -0.352350D+00
      2   0.851424D+00  0.769626D+00  0.157178D+00  0.606877D+00 -0.284468D+01
      3   0.424815D+00  0.210889D+01 -0.718973D-01 -0.150236D+00 -0.933367D+00
                71            72            73            74            75 
      1   0.349974D+01  0.128212D+01 -0.144491D+01 -0.670250D+00  0.383525D+00
      2   0.402540D+00 -0.115627D+01  0.169183D+01  0.203062D+00 -0.707674D+00
      3   0.924937D+00  0.121158D-01  0.228782D+00 -0.855397D+00  0.618835D+00
                76            77            78            79            80 
      1  -0.413404D+00 -0.111755D+01  0.108736D+01  0.234444D+00  0.348305D+01
      2   0.958008D+00  0.147897D+01 -0.184700D+01 -0.408296D+01 -0.470595D+00
      3   0.251739D+00 -0.612494D-01 -0.113500D+01  0.669225D+00 -0.916274D+00
                81            82            83            84            85 
      1  -0.629516D+01  0.138287D+01 -0.328010D+00  0.574297D+00 -0.317179D+00
      2   0.872276D+01  0.360167D+00 -0.549157D+00  0.432642D+00 -0.983602D+00
      3  -0.117098D-01 -0.326110D+01  0.142478D+01 -0.263480D+00  0.548769D+01
                86            87            88            89            90 
      1   0.437294D+01 -0.312545D+01  0.357734D+00 -0.411594D+00  0.129640D+00
      2   0.146532D+01  0.743417D+00 -0.994856D+00  0.777679D+00  0.591832D+00
      3  -0.855087D+01 -0.708097D+00 -0.126974D+01  0.222242D+00 -0.110590D+01
                91            92            93            94            95 
      1  -0.388789D+01  0.400898D+01  0.526973D+00  0.478775D+01 -0.341674D+01
      2  -0.393139D+01  0.290636D+01 -0.176733D+01  0.203276D+01 -0.347901D+01
      3  -0.926468D+01  0.928407D+01  0.139209D+01  0.116213D+02 -0.120742D+02
                96            97            98            99           100 
      1  -0.229247D+01 -0.180292D+00  0.822094D+00  0.137789D+01  0.264488D+01
      2   0.229079D+01 -0.200484D+01  0.198097D+01 -0.129261D+00  0.689508D+00
      3  -0.711125D+00  0.693262D+00  0.303172D+00 -0.752333D+00 -0.147890D+02
               101           102           103           104           105 
      1  -0.109314D+01  0.269332D+01 -0.180002D+00  0.972353D+00 -0.941962D+00
      2  -0.239779D+00  0.212073D+01  0.157689D-01  0.473749D+00 -0.844244D+00
      3  -0.400911D+00 -0.176884D+01  0.223960D+01 -0.229141D+01 -0.625053D+00
               106           107           108           109           110 
      1   0.693163D+00 -0.506161D+00  0.945860D+00 -0.424526D+00 -0.103113D+01
      2  -0.463793D+00 -0.549396D+00  0.360006D+00 -0.398138D+00 -0.124958D+00
      3  -0.372017D+01  0.681594D-01 -0.126183D-01  0.831354D+00  0.934603D+00
               111           112           113           114           115 
      1  -0.261594D+01  0.321493D-01 -0.362840D+01 -0.580531D+01 -0.103408D+01
      2  -0.211367D+00 -0.604020D+00 -0.752315D+00 -0.813267D+00 -0.189914D+01
      3   0.498663D+00  0.275494D+01  0.123499D+01  0.691954D+00  0.201896D+01
               116           117           118           119           120 
      1  -0.468851D+01 -0.788716D+01  0.313637D+00 -0.116837D+00 -0.517493D+00
      2  -0.927342D+00 -0.872864D+00 -0.448536D+01 -0.167493D+01  0.588059D+01
      3   0.137373D+01  0.223657D+01 -0.118647D+01 -0.252655D+01  0.119634D+01
               121           122           123           124           125 
      1   0.148325D-01 -0.360578D+00 -0.125896D+01  0.223219D+00  0.141178D+01
      2  -0.283006D+01 -0.308231D+01  0.558716D+01  0.671528D+01  0.412442D+01
      3  -0.132331D+01 -0.209233D+01  0.280243D+01  0.160973D+01  0.455135D+01
               126 
      1   0.181304D+01
      2  -0.142902D+02
      3  -0.362247D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.212425D+02 -0.281199D+01 -0.290059D+01  0.445380D+01  0.155174D+02
      2   0.100009D+02  0.458001D+01 -0.806687D+00 -0.332407D+00 -0.207312D+02
      3   0.112415D+02 -0.176803D+01  0.370727D+01 -0.412139D+01  0.521381D+01
      4   0.290238D+00 -0.187537D+01  0.105697D+01  0.867883D+01 -0.615146D+01
      5  -0.167252D+01  0.371250D+00 -0.290767D+01  0.155903D+01  0.851099D+00
      6   0.243736D+01  0.193627D+01  0.245914D+01  0.165907D+01 -0.271801D+00
                 6             7             8             9            10 
      1  -0.363609D+00  0.412387D+01 -0.639692D+00  0.132369D+02 -0.222090D+01
      2  -0.252130D+01 -0.254784D+01 -0.909779D+00  0.299573D+01  0.317786D+01
      3   0.288491D+01 -0.157604D+01  0.154947D+01 -0.162326D+02 -0.956959D+00
      4   0.667691D+00  0.477226D+01  0.295754D+01  0.536707D+01 -0.388516D+01
      5   0.306927D+01  0.606617D+01  0.224687D+01 -0.113027D+02  0.937408D+00
      6   0.279016D+01  0.285614D+01  0.146749D+01 -0.220014D+01 -0.196789D+01
                11            12            13            14            15 
      1  -0.146853D+01 -0.566534D+00  0.700822D+00  0.503455D+01 -0.446233D+01
      2   0.296799D+01 -0.914687D+00  0.151534D+01 -0.345830D+01 -0.376172D+01
      3  -0.149945D+01  0.148122D+01 -0.221616D+01 -0.157625D+01  0.822405D+01
      4   0.409633D+01 -0.289840D+01 -0.828794D+01 -0.807580D+00  0.216681D+01
      5  -0.111405D+01  0.262190D+01  0.383503D+00  0.187488D+01 -0.150803D+01
      6  -0.166636D+01  0.440061D-01  0.290283D+01  0.979740D+00 -0.988921D+01
                16            17            18            19            20 
      1  -0.435923D+01 -0.443697D+01  0.328969D+01 -0.223303D+01 -0.637337D+01
      2  -0.100434D+01 -0.320343D+01  0.117984D+02 -0.198407D+01  0.926402D+01
      3   0.536357D+01  0.764040D+01 -0.150881D+02  0.421710D+01 -0.289066D+01
      4  -0.260066D+01 -0.201821D+01 -0.409084D+01  0.665763D+01 -0.174109D+02
      5  -0.184952D+01 -0.205088D+01  0.770879D+01 -0.137544D+01  0.740358D+01
      6  -0.322535D+01 -0.460051D-01  0.637559D+01  0.174278D+01  0.565544D+00
                21            22            23            24            25 
      1  -0.103597D+01  0.592283D+01 -0.158466D+01  0.331742D+00 -0.418768D+01
      2  -0.329991D+01 -0.189249D+01 -0.118011D+02 -0.645406D+01  0.125788D+01
      3   0.433588D+01 -0.403035D+01  0.133858D+02  0.612231D+01  0.292979D+01
      4   0.621417D+01 -0.260074D+02  0.201787D+02 -0.242390D+01  0.105348D+02
      5  -0.950421D+01  0.113965D+02 -0.368664D+01  0.679433D+01 -0.233949D+01
      6   0.330310D+01 -0.162851D+01  0.494059D+01 -0.882124D+01  0.604159D+00
                26            27            28            29            30 
      1   0.392552D+01 -0.421151D+01  0.304695D+02  0.345311D+01 -0.499242D+01
      2   0.280231D+01 -0.159539D+01 -0.188262D+02  0.128030D+01  0.757261D+01
      3  -0.672782D+01  0.580690D+01 -0.116433D+02 -0.473341D+01 -0.258019D+01
      4   0.265430D+01  0.199315D+01  0.177035D+02  0.177032D+02 -0.627160D+01
      5   0.115822D+01  0.406988D+01 -0.108522D+02 -0.479574D+01  0.144200D+02
      6   0.372875D+01  0.550982D+01 -0.307730D+01 -0.232401D+01  0.448413D+01
                31            32            33            34            35 
      1  -0.609495D+01  0.719941D+01  0.223214D+01  0.820176D+00 -0.478615D+00
      2   0.784164D+01  0.314740D+00  0.709661D-01  0.170150D+01  0.548519D+00
      3  -0.174669D+01 -0.751415D+01 -0.230310D+01 -0.252168D+01 -0.699038D-01
      4   0.151736D+02  0.902265D+01 -0.225519D+01 -0.536295D+01 -0.502712D+01
      5  -0.187126D+01 -0.380318D+01  0.153703D+01  0.139274D+02  0.591401D+01
      6  -0.840891D+00 -0.244989D+01  0.770306D+01  0.268460D+01  0.631594D+01
                36            37            38            39            40 
      1   0.557633D+00  0.474408D+02 -0.215712D+01  0.809123D+01 -0.130337D+02
      2  -0.975660D+01 -0.243089D+02  0.120854D+01 -0.434602D+01  0.847211D+01
      3   0.919897D+01 -0.231319D+02  0.948576D+00 -0.374521D+01  0.456161D+01
      4   0.683058D+01  0.191081D+01  0.111475D+02  0.519491D+01  0.636686D+01
      5  -0.144024D+02  0.112985D+02  0.375839D+01  0.486727D+01  0.387454D+01
      6  -0.460432D+01  0.226359D+01  0.890576D+00 -0.130893D+01  0.271340D+01
                41            42            43            44            45 
      1   0.763984D+00  0.294346D+01  0.117432D+02  0.284050D+01 -0.513942D+01
      2   0.395461D+01 -0.101447D+01 -0.813014D+01 -0.973907D+00 -0.732361D+00
      3  -0.471859D+01 -0.192899D+01 -0.361302D+01 -0.186659D+01  0.587178D+01
      4  -0.347595D+01  0.512859D+01  0.756926D+01  0.656455D+01 -0.854442D+01
      5   0.502707D+01 -0.912873D+01 -0.673716D+00 -0.795838D+01  0.220806D+02
      6   0.199171D+01  0.127324D+01 -0.243444D+01  0.138036D+01  0.607825D+01
                46            47            48            49            50 
      1   0.532935D+00  0.237957D+01 -0.196018D+01  0.182375D+01 -0.108408D+02
      2  -0.380445D+01  0.531552D+00  0.202857D+01 -0.155082D+01  0.193595D+02
      3   0.327151D+01 -0.291112D+01 -0.683890D-01 -0.272923D+00 -0.851865D+01
      4   0.140474D+02 -0.506267D+01  0.905123D+00  0.346854D+01 -0.926030D+00
      5  -0.875894D+00 -0.728686D+00  0.502496D+01 -0.530829D+00  0.205741D-01
      6   0.139450D+01 -0.113845D+01 -0.424093D+01 -0.389899D+01 -0.112773D+02
                51            52            53            54            55 
      1   0.733452D+01 -0.340354D+00  0.101083D+02  0.557670D+01  0.223921D+02
      2  -0.589262D+01  0.183407D+01 -0.994999D+01 -0.887148D+01 -0.782479D+01
      3  -0.144190D+01 -0.149372D+01 -0.158328D+00  0.329478D+01 -0.145673D+02
      4  -0.147782D+01  0.204998D+01  0.150805D+01 -0.131709D+01 -0.242846D+02
      5   0.756766D+00  0.376928D+01  0.780970D+00 -0.555638D+00  0.899363D+01
      6  -0.176438D+00 -0.357333D+01 -0.821009D+01 -0.133381D+02 -0.262870D+01
                56            57            58            59            60 
      1  -0.796482D+01  0.284235D+01 -0.977517D+01 -0.926061D+01  0.200207D+01
      2  -0.318067D+01 -0.253619D+01 -0.177001D+01  0.307321D+02  0.125739D+00
      3   0.111455D+02 -0.306160D+00  0.115452D+02 -0.214714D+02 -0.212781D+01
      4   0.255150D+02 -0.550500D+01  0.314628D+02 -0.441964D+02  0.672198D+01
      5  -0.643188D+01  0.129501D+02 -0.609143D+01  0.878616D+01 -0.128354D+02
      6   0.191419D+01 -0.621790D+01  0.427641D+01 -0.511971D+01  0.139009D+02
                61            62            63            64            65 
      1   0.443647D+01  0.102943D+01 -0.105380D+01  0.417205D+00  0.571615D+00
      2  -0.243167D+01 -0.136595D+01 -0.182272D+01 -0.386217D+01 -0.133776D+01
      3  -0.200481D+01  0.336515D+00  0.287652D+01  0.344497D+01  0.766149D+00
      4  -0.542499D+01  0.460072D+01 -0.118285D+02  0.120686D+01  0.209017D+01
      5   0.135135D+02 -0.117190D+02  0.923472D+01 -0.271986D+01 -0.168674D+01
      6  -0.610442D+01  0.112457D+02 -0.572834D+01 -0.154413D+01 -0.541159D+00
                66            67            68            69            70 
      1  -0.423344D+00 -0.142349D+00 -0.400695D+01  0.396134D+01  0.133419D+01
      2   0.196632D+01 -0.117759D+01 -0.108925D+01  0.271977D+01  0.223161D+01
      3  -0.154298D+01  0.131994D+01  0.509620D+01 -0.668111D+01 -0.356580D+01
      4  -0.102772D+01  0.384495D+01  0.198698D+01 -0.190074D+01 -0.133544D+01
      5   0.713531D+01 -0.202453D+01 -0.174476D+01  0.259246D+01  0.590361D+01
      6   0.586260D+00 -0.151634D+01 -0.516484D+01  0.888510D+01  0.175506D+01
                71            72            73            74            75 
      1   0.314860D+01 -0.162823D+02  0.787698D+00 -0.466884D+00  0.397853D+01
      2   0.487257D+01 -0.166397D+02 -0.363813D+01  0.376963D-01 -0.106158D-01
      3  -0.802117D+01  0.329220D+02  0.285043D+01  0.429188D+00 -0.396792D+01
      4  -0.160334D+01  0.228988D+01 -0.541816D+00  0.398495D+00  0.608289D+00
      5   0.163997D+01 -0.700283D+01  0.601171D+00 -0.508386D+00  0.442842D+01
      6   0.661664D+01 -0.838308D+01 -0.867870D-03 -0.886041D+00 -0.856010D+00
                76            77            78            79            80 
      1  -0.255288D+01 -0.425380D+01  0.180206D+01  0.498266D+01  0.253618D-01
      2   0.132336D+01  0.165671D+01  0.273828D+01 -0.182621D+01  0.185660D+01
      3   0.122952D+01  0.259709D+01 -0.454034D+01 -0.315644D+01 -0.188196D+01
      4  -0.894828D+00 -0.774508D+00  0.238626D+01  0.132964D+01  0.212915D+01
      5  -0.528860D+00  0.195978D+01 -0.335125D+01  0.407152D+01 -0.371423D+00
      6   0.805834D-01 -0.725085D+00  0.386248D+01 -0.230708D+00  0.412809D+01
                81            82            83            84            85 
      1  -0.177054D+02 -0.148773D+01  0.520655D+01  0.345656D+00  0.568983D+01
      2  -0.124983D+02  0.396024D+01 -0.492393D+01  0.102290D-01 -0.448396D+01
      3   0.302037D+02 -0.247251D+01 -0.282614D+00 -0.355885D+00 -0.120587D+01
      4  -0.204879D+01  0.882251D+00  0.383299D+01  0.176434D-01  0.413298D+01
      5   0.144309D+02 -0.396821D+00  0.747423D+00  0.580881D+00  0.754802D+00
      6   0.531618D+01  0.380167D+00 -0.781530D+00 -0.776098D+00 -0.539452D+00
                86            87            88            89            90 
      1  -0.218369D+02 -0.235337D+01 -0.127760D+01  0.365898D+00 -0.473190D+01
      2   0.347019D+02  0.158296D+01  0.104901D+01 -0.142022D+01  0.292650D+01
      3  -0.128650D+02  0.770410D+00  0.228589D+00  0.105432D+01  0.180540D+01
      4   0.137124D+02  0.923351D+00 -0.671206D+00 -0.125585D+01  0.986953D+00
      5   0.411066D+00  0.140036D+01  0.262383D+00  0.166917D+01  0.754986D+00
      6   0.534091D+01  0.534332D+01 -0.798787D+00  0.571719D+01  0.336358D+00
                91            92            93            94            95 
      1  -0.113787D+02  0.454107D+01  0.831510D+00  0.104344D+02 -0.867168D+01
      2   0.930313D+01 -0.211264D+01 -0.256756D+01 -0.599476D+01  0.104839D+02
      3   0.207555D+01 -0.242843D+01  0.173605D+01 -0.443966D+01 -0.181226D+01
      4  -0.142151D+01 -0.198931D+01  0.197850D+01  0.558096D+01  0.116655D+02
      5   0.269219D+01  0.514140D+00 -0.359548D+01 -0.288069D+01 -0.224838D+01
      6   0.200901D+01  0.511222D+00 -0.499525D-01 -0.264670D+01 -0.503845D+01
                96            97            98            99           100 
      1   0.681722D+00  0.839747D+00  0.256048D+01 -0.310315D+01  0.115455D+02
      2  -0.421244D+00 -0.632614D+00 -0.195106D+01  0.108275D+01 -0.323487D+00
      3  -0.260479D+00 -0.207133D+00 -0.609417D+00  0.202040D+01 -0.112220D+02
      4  -0.459373D+01  0.977045D-01 -0.167557D+01  0.192560D+01 -0.212674D+02
      5   0.463218D+01  0.127095D+01  0.183904D+01 -0.115724D+01 -0.801043D+00
      6   0.423349D+01  0.473964D+00  0.375758D+01 -0.421371D+01 -0.150897D+01
               101           102           103           104           105 
      1   0.140795D+01  0.281131D+01 -0.821422D+00  0.552255D+00 -0.548172D-01
      2  -0.794080D+01 -0.704677D+00 -0.355088D+01  0.382225D+01 -0.319914D+00
      3   0.653284D+01 -0.210663D+01  0.437230D+01 -0.437450D+01  0.374731D+00
      4   0.145605D+02 -0.179389D+01  0.998585D+01 -0.678541D+01  0.374215D+00
      5   0.692204D+00  0.235616D+01  0.776398D+00 -0.145229D+00 -0.104564D+01
      6  -0.141381D+01 -0.401326D+01 -0.590357D+00  0.360233D+00  0.235410D+01
               106           107           108           109           110 
      1   0.101234D+01 -0.213054D-01  0.299288D+00 -0.141155D+01 -0.249963D+01
      2  -0.225875D+00 -0.777517D+00 -0.186562D+00  0.166269D+01  0.236451D+01
      3  -0.786461D+00  0.798822D+00 -0.112727D+00 -0.251145D+00  0.135111D+00
      4  -0.424131D+01  0.106037D+01 -0.222928D+01  0.384076D+00  0.449527D+01
      5   0.304524D+01 -0.152351D+01  0.194498D+00  0.404375D+00  0.220725D+01
      6  -0.152870D+01  0.311592D+01 -0.116303D+01  0.312798D+01  0.364782D+01
               111           112           113           114           115 
      1  -0.238604D+01 -0.164123D+01 -0.135578D+02 -0.885340D+01 -0.194561D+01
      2   0.101137D+01  0.127267D+01  0.161233D+02  0.877041D+01  0.574733D+00
      3   0.137467D+01  0.368563D+00 -0.256548D+01  0.829832D-01  0.137088D+01
      4   0.309471D+01  0.395643D+01 -0.173797D+01 -0.740304D+00  0.292131D+01
      5   0.248885D+01  0.858485D+00 -0.125394D+01 -0.179417D+01  0.237425D+01
      6   0.465129D+01  0.711554D+00  0.167539D+02  0.152617D+02  0.266150D+01
               116           117           118           119           120 
      1  -0.133432D+02 -0.141300D+02  0.149093D+02  0.386647D+01 -0.762228D+01
      2   0.107116D+02  0.693002D+01 -0.779297D+01 -0.158083D+01  0.409064D+01
      3   0.263158D+01  0.720000D+01 -0.711630D+01 -0.228564D+01  0.353164D+01
      4  -0.126978D+01  0.268377D+00  0.658068D+01  0.539426D+01 -0.427387D+01
      5  -0.180052D+01 -0.118719D+01 -0.847360D+01 -0.312892D+01  0.107007D+02
      6   0.197605D+02  0.207043D+02 -0.262752D+01 -0.714261D+00  0.193515D+01
               121           122           123           124           125 
      1   0.619427D+01  0.301532D+01 -0.340142D+01 -0.156888D+02 -0.328422D+01
      2  -0.198819D+01 -0.208415D+00  0.776986D+00  0.964325D+01  0.156035D+01
      3  -0.420608D+01 -0.280690D+01  0.262444D+01  0.604550D+01  0.172388D+01
      4   0.892889D+01  0.655203D+01 -0.721728D+01 -0.963839D+01 -0.862481D+01
      5  -0.567570D+01 -0.604849D+01  0.888078D+01  0.170489D+02  0.843845D+01
      6  -0.292269D+01 -0.302016D+01  0.484663D+01  0.512332D+01  0.391748D+01
               126 
      1   0.901916D+01
      2  -0.800847D+01
      3  -0.101069D+01
      4   0.103973D+02
      5  -0.251065D+02
      6  -0.738997D+01
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Aug 12 20:25:13 2021, MaxMem=  5368709120 cpu:            1771.5 elap:             222.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -19.18687 -19.17464 -19.13327 -14.35617 -10.32314
 Alpha  occ. eigenvalues --  -10.26295 -10.25172  -1.10076  -1.04588  -1.01980
 Alpha  occ. eigenvalues --   -0.91913  -0.76288  -0.66658  -0.60919  -0.55088
 Alpha  occ. eigenvalues --   -0.54787  -0.53568  -0.49529  -0.45907  -0.45160
 Alpha  occ. eigenvalues --   -0.44263  -0.42338  -0.38833  -0.36793  -0.32856
 Alpha  occ. eigenvalues --   -0.32456  -0.30553  -0.27752
 Alpha virt. eigenvalues --   -0.01218  -0.00947   0.01387   0.03366   0.03962
 Alpha virt. eigenvalues --    0.06357   0.07668   0.08378   0.08972   0.09817
 Alpha virt. eigenvalues --    0.11698   0.12411   0.12925   0.13520   0.14573
 Alpha virt. eigenvalues --    0.15714   0.16322   0.16616   0.17632   0.18042
 Alpha virt. eigenvalues --    0.19231   0.20538   0.22167   0.22766   0.23464
 Alpha virt. eigenvalues --    0.24016   0.25127   0.25887   0.27490   0.28845
 Alpha virt. eigenvalues --    0.29476   0.30063   0.30863   0.31462   0.32713
 Alpha virt. eigenvalues --    0.33509   0.34349   0.35141   0.35286   0.36657
 Alpha virt. eigenvalues --    0.37690   0.38016   0.39449   0.40571   0.40946
 Alpha virt. eigenvalues --    0.42053   0.42764   0.44173   0.44909   0.46283
 Alpha virt. eigenvalues --    0.47024   0.47343   0.47713   0.48933   0.49091
 Alpha virt. eigenvalues --    0.49815   0.50635   0.51851   0.52886   0.53761
 Alpha virt. eigenvalues --    0.54378   0.55812   0.56401   0.57657   0.58598
 Alpha virt. eigenvalues --    0.60337   0.61509   0.62177   0.62717   0.63968
 Alpha virt. eigenvalues --    0.65163   0.66192   0.66970   0.67524   0.68974
 Alpha virt. eigenvalues --    0.71156   0.71794   0.74895   0.76212   0.76508
 Alpha virt. eigenvalues --    0.78059   0.79384   0.80527   0.82183   0.85980
 Alpha virt. eigenvalues --    0.88614   0.88721   0.92392   0.96775   0.97248
 Alpha virt. eigenvalues --    0.98901   0.99710   1.02130   1.02215   1.06099
 Alpha virt. eigenvalues --    1.06918   1.11513   1.14007   1.14194   1.17304
 Alpha virt. eigenvalues --    1.19218   1.21266   1.28235   1.30162   1.34458
 Alpha virt. eigenvalues --    1.39672   1.45427   1.46894   1.49170   1.50300
 Alpha virt. eigenvalues --    1.53212   1.56145   1.58672   1.61071   1.63662
 Alpha virt. eigenvalues --    1.67789   1.68250   1.69740   1.73246   1.76472
 Alpha virt. eigenvalues --    1.77093   1.79471   1.82099   1.85059   1.86468
 Alpha virt. eigenvalues --    1.86853   1.89428   1.91761   1.95403   1.95761
 Alpha virt. eigenvalues --    2.00723   2.02261   2.02818   2.04865   2.06327
 Alpha virt. eigenvalues --    2.09124   2.10666   2.14076   2.16295   2.17901
 Alpha virt. eigenvalues --    2.19150   2.22375   2.25537   2.30869   2.31403
 Alpha virt. eigenvalues --    2.34353   2.36986   2.38778   2.42963   2.49135
 Alpha virt. eigenvalues --    2.50716   2.52351   2.61577   2.70299   2.81176
 Alpha virt. eigenvalues --    2.84438   2.86570   2.87778   2.94239   2.94817
 Alpha virt. eigenvalues --    2.97979   3.03335   3.04234   3.07746   3.09456
 Alpha virt. eigenvalues --    3.12800   3.16188   3.20964   3.26618   3.37684
 Alpha virt. eigenvalues --    3.44943   3.47964   3.55373   3.61995   3.82173
 Alpha virt. eigenvalues --    3.89920   3.94563
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    4.079171   0.266563   0.043152  -0.008346   0.172588  -0.021472
     2  C    0.266563   5.818590  -0.341076   0.015275  -0.067767  -0.289031
     3  C    0.043152  -0.341076   5.513425   0.010256   0.000068   0.038790
     4  O   -0.008346   0.015275   0.010256   8.104501  -0.001772  -0.041337
     5  O    0.172588  -0.067767   0.000068  -0.001772   8.092002   0.000707
     6  N   -0.021472  -0.289031   0.038790  -0.041337   0.000707   7.532806
     7  O   -0.011356   0.073003   0.111829   0.051517   0.001450  -0.006602
     8  H    0.011037   0.217677   0.035937  -0.009114   0.009969  -0.091330
     9  H    0.284384   0.136379  -0.026582   0.011548  -0.052413  -0.087998
    10  H    0.228039  -0.051094   0.011540  -0.006557   0.015577   0.046054
    11  H   -0.012986  -0.062541   0.134342   0.206611   0.003719  -0.031005
    12  H   -0.039044   0.055133   0.004680   0.003157   0.030385  -0.001382
    13  H    0.019802   0.179554  -0.002851   0.004206  -0.007525   0.056566
    14  H    0.022204   0.021631  -0.000641   0.000629   0.250497  -0.000888
               7          8          9         10         11         12
     1  C   -0.011356   0.011037   0.284384   0.228039  -0.012986  -0.039044
     2  C    0.073003   0.217677   0.136379  -0.051094  -0.062541   0.055133
     3  C    0.111829   0.035937  -0.026582   0.011540   0.134342   0.004680
     4  O    0.051517  -0.009114   0.011548  -0.006557   0.206611   0.003157
     5  O    0.001450   0.009969  -0.052413   0.015577   0.003719   0.030385
     6  N   -0.006602  -0.091330  -0.087998   0.046054  -0.031005  -0.001382
     7  O    8.297964  -0.007164   0.004481  -0.010830  -0.023010  -0.000904
     8  H   -0.007164   1.055248   0.025996  -0.000722   0.022102   0.073963
     9  H    0.004481   0.025996   1.105645  -0.161362  -0.000687   0.006154
    10  H   -0.010830  -0.000722  -0.161362   1.135310   0.002247   0.008690
    11  H   -0.023010   0.022102  -0.000687   0.002247   0.505586   0.016061
    12  H   -0.000904   0.073963   0.006154   0.008690   0.016061   0.908186
    13  H    0.001128  -0.082143   0.002815  -0.009556  -0.029631  -0.143012
    14  H    0.000753  -0.025114   0.020391  -0.056541  -0.000949  -0.010861
              13         14
     1  C    0.019802   0.022204
     2  C    0.179554   0.021631
     3  C   -0.002851  -0.000641
     4  O    0.004206   0.000629
     5  O   -0.007525   0.250497
     6  N    0.056566  -0.000888
     7  O    0.001128   0.000753
     8  H   -0.082143  -0.025114
     9  H    0.002815   0.020391
    10  H   -0.009556  -0.056541
    11  H   -0.029631  -0.000949
    12  H   -0.143012  -0.010861
    13  H    0.993868   0.004622
    14  H    0.004622   0.576378
 Mulliken charges:
               1
     1  C    0.966264
     2  C    0.027704
     3  C    0.467132
     4  O   -0.340572
     5  O   -0.447483
     6  N   -0.103880
     7  O   -0.482257
     8  H   -0.236342
     9  H   -0.268752
    10  H   -0.150793
    11  H    0.270142
    12  H    0.088794
    13  H    0.012156
    14  H    0.197887
 Sum of Mulliken charges =  -0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.546719
     2  C   -0.208637
     3  C    0.467132
     4  O   -0.070430
     5  O   -0.249597
     6  N   -0.002931
     7  O   -0.482257
 Electronic spatial extent (au):  <R**2>=            813.2534
 Charge=             -0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -3.5394    Y=              2.1109    Z=              1.7531  Tot=              4.4784
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -51.6824   YY=            -41.3939   ZZ=            -39.6118
   XY=              5.1540   XZ=             -3.4828   YZ=              2.1483
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -7.4530   YY=              2.8355   ZZ=              4.6175
   XY=              5.1540   XZ=             -3.4828   YZ=              2.1483
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -14.4176  YYY=             11.3611  ZZZ=              1.7531  XYY=            -10.8171
  XXY=              3.8663  XXZ=             13.1534  XZZ=             -3.6013  YZZ=              2.7606
  YYZ=              2.2043  XYZ=              4.9727
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -672.0710 YYYY=           -258.0345 ZZZZ=            -97.3022 XXXY=             19.9387
 XXXZ=            -33.8506 YYYX=             12.5472 YYYZ=             10.0784 ZZZX=             -2.4307
 ZZZY=              1.8760 XXYY=           -147.9697 XXZZ=           -118.1023 YYZZ=            -55.9184
 XXYZ=             -6.2211 YYXZ=             -8.6829 ZZXY=              4.0722
 N-N= 3.233014280050D+02 E-N=-1.579728792456D+03  KE= 3.950416398356D+02
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu Aug 12 20:25:14 2021, MaxMem=  5368709120 cpu:               1.3 elap:               0.3
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l716.exe)
 Electric field and nuclear coordinate derivatives read from checkpoint file.
 Rotating derivatives to standard orientation.
 Dipole        =-1.40490352D+00 8.25059592D-01 6.96984983D-01
 Polarizability= 6.00535858D+01-1.74616698D+00 5.74968900D+01
                -2.03350776D+00-2.55419927D+00 4.66994175D+01
 Translational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0000    0.0000       -0.0000    0.0000        0.0000    0.0000
 2     -0.0000    0.0000        0.0000    0.0000        0.0000    0.0000
 3      0.0000    0.0000       -0.0000    0.0000       -0.0000    0.0000
 4     -0.0000    0.0000        0.0000    0.0000       -0.0000    0.0000
 5     -0.0000    0.0000        0.0000    0.0000       -0.0000    0.0000
 6     -0.0000    0.0000        0.0000    0.0000       -0.0000    0.0000
 Translational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0000    0.0000        1.1199    1.1200       -0.8684   -0.8685
 2     -1.1199   -1.1200        1.3500    1.3501       -1.7470   -1.7475
 3      0.8684    0.8685        7.4114    7.4116       -1.3498   -1.3501
 4     -1.3500   -1.3501        0.0000    0.0000        0.8687    0.8685
 5     -5.6644   -5.6642       -0.8687   -0.8685        1.1199    1.1200
 6      1.3498    1.3501       -1.1199   -1.1200        0.0000    0.0000
 Translational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0000    0.0000       -3.3601   -3.3601       -2.6055   -2.6055
 2     -4.0502   -4.0502       -0.0000    0.0000       -2.6055   -2.6055
 3     -4.0502   -4.0502       -3.3601   -3.3601       -0.0000    0.0000
 4     -3.3601   -3.3601        4.0502    4.0502       -5.2424   -5.2424
 5      2.6055    2.6055       22.2348   22.2348       -4.0502   -4.0502
 6    -16.9925  -16.9925       -2.6055   -2.6055        3.3601    3.3601
 Rotational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0016    0.0000       -4.4948   -4.4802        3.4606    3.4740
 2      4.4460    4.4802       -5.3961   -5.4003        6.9584    6.9898
 3     -3.5045   -3.4740      -29.6695  -29.6464        5.3733    5.4003
 4      5.3569    5.4003       -0.0105    0.0000       -3.4698   -3.4740
 5     22.6820   22.6566        3.5249    3.4740       -4.4902   -4.4802
 6     -5.4175   -5.4003        4.5037    4.4802       -0.0170    0.0000
 Rotational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0106    0.0000        6.1243    6.1161        1.7726    1.8127
 2     -6.1518   -6.1161      -13.1742  -13.1405       17.4980   17.5060
 3     -1.7410   -1.8127        2.1806    2.1268       13.2073   13.1405
 4     13.1388   13.1405       -0.0020    0.0000       -1.8334   -1.8127
 5    -19.6178  -19.6328        1.8519    1.8127        6.0561    6.1161
 6    -13.1568  -13.1405       -6.1371   -6.1161        0.0721    0.0000
 Rotational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      7.5388    7.5074       16.1888   16.2190      -11.7984  -11.8274
 2     23.7810   23.7572       16.3046   16.3258      -11.8917  -11.8274
 3     23.7778   23.7572       16.1887   16.2190      -12.9916  -12.9701
 4     -0.1536   -0.1069      -16.2877  -16.2499       14.9594   14.9945
 5     -1.0184   -1.1427       20.4946   20.4438       16.2721   16.2499
 6    -35.4330  -35.4383        1.2146    1.1427        0.0805    0.1069
 Full mass-weighted force constant matrix:
 Low frequencies ---   -2.5836   -0.0004    0.0007    0.0010    0.7792    3.7127
 Low frequencies ---   82.7834  129.3509  192.3251
 Diagonal vibrational polarizability:
       37.1241251      41.1371557      21.8017013
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 Raman invariants Alpha2 = alpha**2, Beta2 = beta(alpha)**2 (A**4/AMU)
 ROA invariants AlphaG = alphaG', Gamma2 = beta(G')**2, Delta2 = beta(A)**2, (10**4 A**5/AMU)
 Far-From-Resonance Raman intensities (K), ROA intensites (10**4 K), CID=(ROA/Raman)*10**4
    Raman1;ROA1;CID1 =ICPu/SCPu(180), Raman2;ROA2;CID2 =ICPd/SCPd(90)
    Raman3;ROA3;CID3 =DCPI(180) RC180 = degree of circularity
 and normal coordinates:
 Incident light (cm**-1):   19436.35
                      1                      2                      3
                      A                      A                      A
 Frequencies --     82.7833               129.3508               192.3251
 Red. masses --      6.3059                 2.5858                 5.7991
 Frc consts  --      0.0255                 0.0255                 0.1264
 IR Inten    --      2.6980                12.7116                 8.1281
 RamAct Fr= 1--      0.7966                 0.3232                 0.4262
  Dep-P Fr= 1--      0.7348                 0.6621                 0.6885
  Dep-U Fr= 1--      0.8472                 0.7967                 0.8155
 Alpha2 Fr= 1--      0.0002                 0.0005                 0.0005
 Beta2  Fr= 1--      0.1125                 0.0429                 0.0579
 AlphaG Fr= 1--      0.0011                -0.0008                 0.0004
 Gamma2 Fr= 1--      0.1827                 0.1048                -0.0350
 Delta2 Fr= 1--      0.0698                 0.0002                 0.0068
 Raman1 Fr= 1--       3.187                  1.293                  1.705
 ROA1   Fr= 1--      19.774                 10.064                 -3.140
 CID1   Fr= 1--       6.205                  7.783                 -1.842
 Raman2 Fr= 1--       1.350                  0.515                  0.695
 ROA2   Fr= 1--       3.827                  2.513                 -0.893
 CID2   Fr= 1--       2.835                  4.879                 -1.285
 Raman3 Fr= 1--       2.700                  1.030                  1.390
 ROA3   Fr= 1--      19.774                 10.064                 -3.140
 CID3   Fr= 1--       7.325                  9.770                 -2.258
 RC180  Fr= 1--       0.694                  0.593                  0.631
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03  -0.05   0.06     0.01  -0.14   0.17    -0.20  -0.03  -0.13
     2   6    -0.00   0.08  -0.09     0.02  -0.03   0.08    -0.03  -0.19  -0.18
     3   6    -0.00   0.02  -0.03     0.01   0.00  -0.01     0.07  -0.04  -0.03
     4   8     0.21   0.12   0.31    -0.04   0.06   0.02     0.07   0.09   0.12
     5   8    -0.03  -0.13   0.16     0.03   0.16  -0.12    -0.11   0.20   0.15
     6   7     0.00   0.07  -0.24    -0.05  -0.06  -0.02    -0.04  -0.18  -0.11
     7   8    -0.17  -0.11  -0.22     0.04  -0.01  -0.10     0.24   0.08   0.11
     8   1     0.01   0.22  -0.04     0.10   0.05   0.11    -0.03  -0.23  -0.19
     9   1    -0.14  -0.13   0.02     0.20  -0.47   0.12    -0.34   0.03  -0.14
    10   1     0.06  -0.03   0.14    -0.17  -0.14   0.50    -0.37  -0.07  -0.24
    11   1     0.23   0.14   0.26    -0.08   0.03   0.07    -0.05  -0.02   0.01
    12   1     0.05   0.04  -0.44    -0.04  -0.14  -0.12    -0.07  -0.18   0.03
    13   1    -0.20   0.13  -0.22    -0.15   0.01  -0.04     0.07  -0.21  -0.12
    14   1     0.09  -0.04   0.25    -0.18   0.42  -0.06    -0.01   0.25   0.21
                      4                      5                      6
                      A                      A                      A
 Frequencies --    312.5194               320.7589               341.2563
 Red. masses --      1.7166                 1.8756                 2.6226
 Frc consts  --      0.0988                 0.1137                 0.1799
 IR Inten    --     22.1805                55.7047                17.3009
 RamAct Fr= 1--      0.7922                 0.5273                 1.4453
  Dep-P Fr= 1--      0.5317                 0.7495                 0.2021
  Dep-U Fr= 1--      0.6943                 0.8568                 0.3363
 Alpha2 Fr= 1--      0.0033                 0.0000                 0.0195
 Beta2  Fr= 1--      0.0917                 0.0753                 0.0810
 AlphaG Fr= 1--     -0.0055                 0.0003                -0.0157
 Gamma2 Fr= 1--      0.3434                -0.2701                 0.1791
 Delta2 Fr= 1--      0.2486                 0.1197                 0.1233
 Raman1 Fr= 1--       3.169                  2.109                  5.781
 ROA1   Fr= 1--      40.921                -22.102                 21.140
 CID1   Fr= 1--      12.914                -10.479                  3.657
 Raman2 Fr= 1--       1.100                  0.904                  0.972
 ROA2   Fr= 1--       6.252                 -7.440                  3.312
 CID2   Fr= 1--       5.684                 -8.234                  3.407
 Raman3 Fr= 1--       2.200                  1.807                  1.944
 ROA3   Fr= 1--      40.921                -22.102                 21.140
 CID3   Fr= 1--      18.600                -12.230                 10.874
 RC180  Fr= 1--       0.389                  0.714                 -0.327
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.06   0.00  -0.06    -0.06  -0.01   0.00    -0.08  -0.07   0.05
     2   6     0.01   0.00  -0.03    -0.02  -0.00  -0.02    -0.00   0.03  -0.06
     3   6     0.00   0.02  -0.01     0.00  -0.02  -0.01     0.01   0.05  -0.08
     4   8     0.05  -0.04  -0.04    -0.06   0.02   0.01     0.21  -0.02  -0.04
     5   8     0.09   0.02   0.03    -0.09  -0.10  -0.06    -0.11  -0.06  -0.07
     6   7    -0.15  -0.02   0.05     0.16   0.05   0.05    -0.04   0.03   0.12
     7   8    -0.07  -0.01   0.02     0.06   0.01   0.01    -0.04   0.06   0.03
     8   1     0.02  -0.08  -0.05    -0.03   0.02  -0.01     0.13  -0.04  -0.06
     9   1    -0.00   0.04  -0.06    -0.08  -0.05  -0.01    -0.08  -0.30  -0.00
    10   1     0.06  -0.00  -0.09    -0.00  -0.00   0.04    -0.08  -0.05   0.28
    11   1     0.14   0.02  -0.02    -0.07   0.04   0.17     0.31   0.02  -0.24
    12   1    -0.12  -0.16  -0.16     0.28   0.20  -0.35    -0.13   0.09   0.56
    13   1    -0.43  -0.05   0.14    -0.12  -0.05   0.18     0.37  -0.05   0.07
    14   1     0.35   0.59   0.41     0.18   0.64   0.40    -0.12   0.16   0.04
                      7                      8                      9
                      A                      A                      A
 Frequencies --    364.0518               435.0243               567.1648
 Red. masses --      1.2893                 3.5655                 3.9462
 Frc consts  --      0.1007                 0.3976                 0.7479
 IR Inten    --     52.0804                26.1892                 6.9497
 RamAct Fr= 1--      0.4605                 2.0524                 1.8051
  Dep-P Fr= 1--      0.3489                 0.2141                 0.5399
  Dep-U Fr= 1--      0.5173                 0.3526                 0.7013
 Alpha2 Fr= 1--      0.0041                 0.0268                 0.0073
 Beta2  Fr= 1--      0.0397                 0.1206                 0.2110
 AlphaG Fr= 1--      0.0110                -0.0028                 0.0006
 Gamma2 Fr= 1--     -0.0567                 0.0395                 0.1294
 Delta2 Fr= 1--      0.0043                 0.0599                -0.1413
 Raman1 Fr= 1--       1.842                  8.210                  7.220
 ROA1   Fr= 1--      -5.307                  5.711                  7.901
 CID1   Fr= 1--      -2.881                  0.696                  1.094
 Raman2 Fr= 1--       0.476                  1.447                  2.532
 ROA2   Fr= 1--      -1.396                  0.469                  4.237
 CID2   Fr= 1--      -2.930                  0.324                  1.673
 Raman3 Fr= 1--       0.953                  2.895                  5.063
 ROA3   Fr= 1--      -5.307                  5.711                  7.901
 CID3   Fr= 1--      -5.570                  1.973                  1.560
 RC180  Fr= 1--       0.035                 -0.295                  0.403
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.04  -0.01  -0.03    -0.03   0.17   0.06     0.01  -0.08  -0.08
     2   6    -0.01  -0.02   0.00    -0.01   0.06   0.16    -0.11   0.12  -0.16
     3   6    -0.04   0.00   0.02     0.07  -0.06   0.07    -0.03  -0.10   0.06
     4   8    -0.06   0.04   0.04     0.05  -0.09   0.02    -0.08  -0.12   0.07
     5   8     0.05  -0.01  -0.01    -0.13  -0.07  -0.08     0.08   0.03   0.05
     6   7     0.02  -0.03  -0.05    -0.16   0.01  -0.07    -0.09   0.25   0.05
     7   8    -0.04  -0.01  -0.01     0.19  -0.05  -0.10     0.19  -0.05  -0.06
     8   1    -0.05  -0.03  -0.00     0.00   0.13   0.19    -0.32   0.11  -0.19
     9   1     0.03   0.01  -0.02     0.02   0.47   0.15    -0.06  -0.48  -0.19
    10   1     0.05  -0.01  -0.03     0.04   0.16  -0.22     0.04  -0.04   0.33
    11   1    -0.15  -0.05  -0.11     0.06  -0.11  -0.15    -0.00  -0.07   0.06
    12   1    -0.10   0.04   0.49    -0.24  -0.16   0.12    -0.15   0.27   0.28
    13   1     0.60   0.06  -0.25     0.03   0.29  -0.29     0.01  -0.00   0.19
    14   1     0.22   0.38   0.25     0.02   0.32   0.17     0.10  -0.11  -0.02
                     10                     11                     12
                      A                      A                      A
 Frequencies --    662.4185               729.8231               855.6674
 Red. masses --      4.7900                 7.4140                 1.4055
 Frc consts  --      1.2384                 2.3267                 0.6063
 IR Inten    --      5.7003                13.2371                66.5510
 RamAct Fr= 1--      0.9196                 5.7633                 2.1913
  Dep-P Fr= 1--      0.7493                 0.0689                 0.3477
  Dep-U Fr= 1--      0.8567                 0.1290                 0.5160
 Alpha2 Fr= 1--      0.0000                 0.1088                 0.0194
 Beta2  Fr= 1--      0.1313                 0.1239                 0.1884
 AlphaG Fr= 1--      0.0000                 0.0699                -0.0770
 Gamma2 Fr= 1--     -0.2385                -0.3265                 0.7555
 Delta2 Fr= 1--      0.3855                 0.1409                 0.0129
 Raman1 Fr= 1--       3.678                 23.053                  8.765
 ROA1   Fr= 1--     -10.558                -26.834                 72.945
 CID1   Fr= 1--      -2.870                 -1.164                  8.322
 Raman2 Fr= 1--       1.575                  1.487                  2.261
 ROA2   Fr= 1--      -8.807                 -8.963                 18.030
 CID2   Fr= 1--      -5.590                 -6.029                  7.973
 Raman3 Fr= 1--       3.151                  2.974                  4.523
 ROA3   Fr= 1--     -10.558                -26.834                 72.945
 CID3   Fr= 1--      -3.351                 -9.024                 16.129
 RC180  Fr= 1--       0.713                 -0.742                  0.032
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03  -0.11  -0.09    -0.07  -0.11  -0.16     0.01  -0.02   0.01
     2   6    -0.19  -0.06   0.13     0.14   0.02  -0.02     0.09  -0.02  -0.02
     3   6    -0.11   0.19   0.25     0.38   0.16   0.42    -0.04   0.03   0.02
     4   8     0.09  -0.16  -0.03    -0.03   0.13  -0.18    -0.05  -0.07   0.01
     5   8     0.04   0.03   0.03    -0.13   0.01   0.02    -0.02  -0.00  -0.01
     6   7     0.09  -0.08  -0.01    -0.01   0.06  -0.01     0.03   0.04  -0.07
     7   8     0.02   0.18  -0.18    -0.10  -0.22  -0.02    -0.00   0.05  -0.01
     8   1    -0.50  -0.08   0.09    -0.27  -0.00  -0.08     0.14   0.08   0.01
     9   1     0.02  -0.02  -0.05    -0.20  -0.29  -0.22    -0.00   0.11   0.05
    10   1    -0.07  -0.12  -0.14    -0.19  -0.11   0.03    -0.03  -0.03  -0.11
    11   1     0.45   0.09  -0.17    -0.23   0.02   0.17     0.33   0.28   0.54
    12   1     0.20   0.20  -0.23    -0.11  -0.13   0.22    -0.17  -0.32   0.43
    13   1     0.11  -0.04  -0.05    -0.02   0.03   0.03    -0.16  -0.25   0.18
    14   1     0.07  -0.01   0.03    -0.02  -0.02   0.04    -0.05   0.05   0.01
                     13                     14                     15
                      A                      A                      A
 Frequencies --    868.2580               888.5196               946.5034
 Red. masses --      1.6679                 1.9432                 1.8659
 Frc consts  --      0.7408                 0.9039                 0.9849
 IR Inten    --     28.1965                65.2702                50.3315
 RamAct Fr= 1--      3.9678                 3.9766                 2.8642
  Dep-P Fr= 1--      0.1133                 0.1177                 0.4337
  Dep-U Fr= 1--      0.2035                 0.2106                 0.6051
 Alpha2 Fr= 1--      0.0672                 0.0667                 0.0187
 Beta2  Fr= 1--      0.1346                 0.1396                 0.2888
 AlphaG Fr= 1--      0.1209                -0.0516                 0.0178
 Gamma2 Fr= 1--     -0.1540                -0.2774                 0.7279
 Delta2 Fr= 1--     -0.1215                -0.0935                 0.1959
 Raman1 Fr= 1--      15.871                 15.907                 11.457
 ROA1   Fr= 1--     -18.676                -29.623                 76.143
 CID1   Fr= 1--      -1.177                 -1.862                  6.646
 Raman2 Fr= 1--       1.615                  1.675                  3.466
 ROA2   Fr= 1--      -2.725                 -5.910                 15.901
 CID2   Fr= 1--      -1.687                 -3.528                  4.588
 Raman3 Fr= 1--       3.230                  3.350                  6.932
 ROA3   Fr= 1--     -18.676                -29.623                 76.143
 CID3   Fr= 1--      -5.782                 -8.842                 10.984
 RC180  Fr= 1--      -0.593                 -0.579                  0.210
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.05   0.00    -0.05  -0.17  -0.02    -0.04  -0.08  -0.11
     2   6    -0.13  -0.03   0.07     0.01  -0.07   0.09     0.16   0.04   0.05
     3   6     0.03  -0.05  -0.06    -0.01  -0.02  -0.04    -0.03   0.02  -0.04
     4   8     0.04   0.06  -0.08     0.03   0.03   0.01    -0.04  -0.07   0.05
     5   8     0.04   0.01   0.00     0.04   0.02  -0.00    -0.03   0.01   0.01
     6   7    -0.05   0.02  -0.01     0.02   0.17  -0.02    -0.04   0.02   0.07
     7   8     0.01  -0.05   0.05    -0.01  -0.01   0.01    -0.00   0.04  -0.00
     8   1    -0.13   0.04   0.09     0.15   0.11   0.16     0.35  -0.12   0.03
     9   1     0.05   0.12   0.06    -0.02   0.33   0.11    -0.07  -0.12  -0.13
    10   1    -0.02  -0.07  -0.16    -0.13  -0.24  -0.55    -0.12  -0.09  -0.07
    11   1     0.24   0.31   0.71    -0.18  -0.18  -0.45     0.07   0.04   0.22
    12   1     0.02   0.33  -0.04    -0.06  -0.01   0.12     0.07   0.05  -0.30
    13   1     0.25   0.12  -0.15    -0.20  -0.01   0.16     0.21   0.61  -0.39
    14   1    -0.00   0.02  -0.01    -0.11   0.09  -0.02     0.07  -0.06   0.00
                     16                     17                     18
                      A                      A                      A
 Frequencies --   1000.0291              1063.5726              1122.5534
 Red. masses --      1.8744                 5.4881                 2.7569
 Frc consts  --      1.1044                 3.6577                 2.0469
 IR Inten    --     37.9540               129.7682                27.2200
 RamAct Fr= 1--      1.8103                 3.2803                 2.5203
  Dep-P Fr= 1--      0.2462                 0.5028                 0.6081
  Dep-U Fr= 1--      0.3951                 0.6691                 0.7563
 Alpha2 Fr= 1--      0.0217                 0.0160                 0.0066
 Beta2  Fr= 1--      0.1192                 0.3658                 0.3177
 AlphaG Fr= 1--      0.0038                 0.0079                 0.0048
 Gamma2 Fr= 1--     -0.4238                -0.1394                 0.4069
 Delta2 Fr= 1--     -0.4014                -0.2330                 0.7989
 Raman1 Fr= 1--       7.241                 13.121                 10.081
 ROA1   Fr= 1--     -53.532                -20.833                 64.631
 CID1   Fr= 1--      -7.393                 -1.588                  6.411
 Raman2 Fr= 1--       1.430                  4.390                  3.812
 ROA2   Fr= 1--      -6.961                 -1.481                  3.375
 CID2   Fr= 1--      -4.866                 -0.337                  0.885
 Raman3 Fr= 1--       2.861                  8.780                  7.625
 ROA3   Fr= 1--     -53.532                -20.833                 64.631
 CID3   Fr= 1--     -18.712                 -2.373                  8.477
 RC180  Fr= 1--      -0.210                  0.338                  0.513
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.03  -0.13     0.45  -0.14  -0.04    -0.01  -0.13  -0.06
     2   6    -0.02  -0.01   0.17    -0.05  -0.02  -0.02     0.00   0.29   0.02
     3   6    -0.05  -0.06  -0.07     0.03   0.01  -0.05    -0.08  -0.07  -0.00
     4   8     0.04   0.06  -0.02    -0.01  -0.03   0.02     0.01   0.05  -0.02
     5   8    -0.05   0.01   0.02    -0.33   0.11   0.07    -0.00   0.02   0.01
     6   7     0.06   0.03  -0.04    -0.03   0.02   0.00     0.05  -0.15   0.04
     7   8     0.01  -0.01   0.02    -0.01   0.02  -0.00     0.04  -0.04   0.02
     8   1    -0.22  -0.08   0.12     0.02   0.04  -0.00    -0.21   0.54   0.07
     9   1     0.18  -0.39  -0.20     0.41   0.12   0.04    -0.28   0.13  -0.05
    10   1    -0.13   0.05   0.33     0.42  -0.16  -0.22     0.30  -0.09  -0.23
    11   1     0.04   0.04  -0.06    -0.07  -0.07  -0.01     0.09   0.09  -0.06
    12   1    -0.10  -0.41   0.21     0.06   0.34  -0.11     0.01  -0.34   0.07
    13   1    -0.25   0.09   0.03     0.13  -0.17   0.07    -0.02  -0.09   0.01
    14   1     0.41  -0.17   0.08     0.01  -0.04   0.12    -0.31   0.14  -0.03
                     19                     20                     21
                      A                      A                      A
 Frequencies --   1139.7648              1220.7424              1292.3082
 Red. masses --      1.1438                 2.5959                 1.2424
 Frc consts  --      0.8754                 2.2792                 1.2225
 IR Inten    --     20.6107                13.4988                 8.2541
 RamAct Fr= 1--      3.8589                 7.0434                 6.2140
  Dep-P Fr= 1--      0.1985                 0.5342                 0.3206
  Dep-U Fr= 1--      0.3313                 0.6964                 0.4855
 Alpha2 Fr= 1--      0.0526                 0.0294                 0.0599
 Beta2  Fr= 1--      0.2131                 0.8175                 0.5028
 AlphaG Fr= 1--      0.0178                -0.0367                 0.1023
 Gamma2 Fr= 1--      0.8595                 0.1106                -1.6368
 Delta2 Fr= 1--      0.1202                 0.2290                -0.3799
 Raman1 Fr= 1--      15.436                 28.174                 24.856
 ROA1   Fr= 1--      86.360                 17.944               -169.291
 CID1   Fr= 1--       5.595                  0.637                 -6.811
 Raman2 Fr= 1--       2.557                  9.810                  6.034
 ROA2   Fr= 1--      19.667                  0.822                -36.245
 CID2   Fr= 1--       7.692                  0.084                 -6.007
 Raman3 Fr= 1--       5.114                 19.619                 12.067
 ROA3   Fr= 1--      86.360                 17.944               -169.291
 CID3   Fr= 1--      16.888                  0.915                -14.029
 RC180  Fr= 1--      -0.337                  0.393                 -0.029
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.05  -0.00  -0.02    -0.02  -0.00  -0.05    -0.00   0.02  -0.07
     2   6    -0.01   0.06   0.01    -0.08   0.04   0.11    -0.01  -0.01   0.07
     3   6     0.03   0.02  -0.01     0.22   0.09  -0.16    -0.04  -0.01   0.04
     4   8    -0.01  -0.02   0.01    -0.02  -0.12   0.07     0.00   0.02  -0.01
     5   8    -0.00   0.00  -0.01     0.03  -0.00   0.01     0.01  -0.00   0.01
     6   7    -0.02  -0.05  -0.01     0.01  -0.02  -0.02    -0.02   0.00  -0.05
     7   8    -0.00   0.00  -0.00    -0.05   0.07  -0.01     0.02  -0.03   0.00
     8   1     0.33   0.44   0.18    -0.16   0.04   0.09     0.62  -0.16   0.13
     9   1     0.29  -0.01   0.03    -0.32  -0.11  -0.13    -0.25  -0.16  -0.17
    10   1    -0.32  -0.05  -0.03     0.25   0.06   0.06     0.34   0.11   0.16
    11   1    -0.06  -0.05   0.01    -0.47  -0.38   0.36     0.10   0.08  -0.08
    12   1     0.03   0.25  -0.00    -0.05  -0.04   0.16     0.02   0.30  -0.01
    13   1     0.07  -0.33   0.14    -0.08  -0.13   0.08     0.01  -0.28   0.12
    14   1     0.47  -0.19   0.05    -0.26   0.12  -0.03    -0.25   0.10  -0.03
                     22                     23                     24
                      A                      A                      A
 Frequencies --   1303.6362              1365.4044              1385.9039
 Red. masses --      1.5112                 1.3908                 1.2834
 Frc consts  --      1.5131                 1.5277                 1.4524
 IR Inten    --      1.3487                29.8989                11.0329
 RamAct Fr= 1--      0.8225                 3.1475                 1.0399
  Dep-P Fr= 1--      0.1646                 0.5688                 0.6673
  Dep-U Fr= 1--      0.2827                 0.7252                 0.8004
 Alpha2 Fr= 1--      0.0122                 0.0108                 0.0015
 Beta2  Fr= 1--      0.0388                 0.3804                 0.1387
 AlphaG Fr= 1--     -0.0264                -0.0236                 0.0106
 Gamma2 Fr= 1--      0.5083                -0.3022                -0.9761
 Delta2 Fr= 1--      0.0609                -0.8089                -0.3658
 Raman1 Fr= 1--       3.290                 12.590                  4.160
 ROA1   Fr= 1--      50.747                -54.891               -105.410
 CID1   Fr= 1--      15.424                 -4.360                -25.341
 Raman2 Fr= 1--       0.465                  4.565                  1.665
 ROA2   Fr= 1--      11.713                 -0.781                -20.499
 CID2   Fr= 1--      25.184                 -0.171                -12.314
 Raman3 Fr= 1--       0.930                  9.130                  3.329
 ROA3   Fr= 1--      50.747                -54.891               -105.410
 CID3   Fr= 1--      54.557                 -6.012                -31.660
 RC180  Fr= 1--      -0.435                  0.450                  0.601
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03  -0.04   0.02    -0.00   0.04  -0.04    -0.09  -0.05   0.04
     2   6    -0.17   0.02  -0.07     0.02  -0.15  -0.04     0.07  -0.03   0.02
     3   6     0.03   0.02   0.04    -0.03  -0.01   0.02     0.00   0.00  -0.01
     4   8     0.00  -0.01  -0.01     0.02   0.00  -0.01    -0.01  -0.00   0.01
     5   8    -0.00   0.03  -0.01     0.00  -0.01   0.02    -0.02   0.05  -0.04
     6   7     0.06   0.00   0.03    -0.01   0.02   0.04    -0.02   0.01  -0.01
     7   8     0.00  -0.01  -0.01    -0.01   0.02  -0.01    -0.00  -0.00   0.00
     8   1     0.60  -0.10   0.01    -0.02   0.83   0.25    -0.24  -0.00  -0.01
     9   1     0.14   0.11   0.08     0.05  -0.12  -0.08    -0.18   0.15   0.09
    10   1     0.31   0.02   0.01     0.25   0.10   0.11     0.71   0.08   0.11
    11   1    -0.08  -0.06   0.09    -0.08  -0.05   0.06     0.06   0.05  -0.05
    12   1    -0.04  -0.43   0.10    -0.00  -0.09  -0.03     0.01   0.12  -0.02
    13   1    -0.13   0.36  -0.15     0.03   0.18  -0.08     0.02  -0.08   0.03
    14   1     0.22  -0.09   0.01    -0.20   0.08  -0.01     0.51  -0.21   0.02
                     25                     26                     27
                      A                      A                      A
 Frequencies --   1410.4825              1416.2810              1504.1457
 Red. masses --      1.4320                 1.3088                 1.0836
 Frc consts  --      1.6785                 1.5468                 1.4444
 IR Inten    --    329.5136                72.9026                 3.4238
 RamAct Fr= 1--      2.9586                 2.6026                 4.8006
  Dep-P Fr= 1--      0.5422                 0.1761                 0.7334
  Dep-U Fr= 1--      0.7032                 0.2995                 0.8462
 Alpha2 Fr= 1--      0.0118                 0.0376                 0.0014
 Beta2  Fr= 1--      0.3467                 0.1299                 0.6770
 AlphaG Fr= 1--      0.0222                -0.0399                 0.0017
 Gamma2 Fr= 1--     -0.6121                 0.7425                -0.0520
 Delta2 Fr= 1--     -0.2905                 0.3649                -0.1511
 Raman1 Fr= 1--      11.834                 10.410                 19.202
 ROA1   Fr= 1--     -68.054                 82.961                 -9.827
 CID1   Fr= 1--      -5.751                  7.969                 -0.512
 Raman2 Fr= 1--       4.161                  1.559                  8.125
 ROA2   Fr= 1--     -12.366                 14.902                 -0.039
 CID2   Fr= 1--      -2.972                  9.560                 -0.005
 Raman3 Fr= 1--       8.321                  3.117                 16.249
 ROA3   Fr= 1--     -68.054                 82.961                 -9.827
 CID3   Fr= 1--      -8.178                 26.612                 -0.605
 RC180  Fr= 1--       0.406                 -0.401                  0.692
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.05   0.02   0.03    -0.08  -0.02  -0.07     0.04  -0.04  -0.05
     2   6    -0.06  -0.04   0.01     0.01   0.01   0.00    -0.01  -0.01  -0.00
     3   6     0.09   0.05  -0.06     0.06   0.04  -0.05    -0.00   0.00  -0.00
     4   8    -0.08  -0.01   0.04    -0.05  -0.01   0.03     0.00   0.00   0.00
     5   8     0.00   0.00  -0.02     0.01  -0.01   0.04     0.01  -0.00  -0.01
     6   7     0.02  -0.01   0.01     0.00  -0.01  -0.00     0.00   0.00   0.00
     7   8    -0.00  -0.04   0.02    -0.00  -0.03   0.01     0.00   0.00  -0.00
     8   1     0.03   0.20   0.09    -0.09  -0.05  -0.03     0.03   0.06   0.02
     9   1    -0.45  -0.15  -0.10     0.73   0.17   0.12    -0.28   0.64   0.09
    10   1    -0.14  -0.04  -0.13     0.19   0.07   0.21    -0.25  -0.00   0.66
    11   1     0.53   0.40  -0.40     0.30   0.22  -0.25    -0.00  -0.00  -0.01
    12   1     0.01  -0.05   0.00     0.01   0.03   0.00     0.00   0.01  -0.00
    13   1    -0.03   0.13  -0.06    -0.02   0.00  -0.00    -0.01   0.02  -0.00
    14   1     0.12  -0.06  -0.01    -0.30   0.13   0.01     0.01  -0.01  -0.01
                     28                     29                     30
                      A                      A                      A
 Frequencies --   1664.9378              1838.8079              3017.3318
 Red. masses --      1.0873                 9.5554                 1.0839
 Frc consts  --      1.7758                19.0359                 5.8140
 IR Inten    --     38.6148               320.2678                20.2737
 RamAct Fr= 1--      5.0245                16.2015               117.9480
  Dep-P Fr= 1--      0.5696                 0.2756                 0.2028
  Dep-U Fr= 1--      0.7258                 0.4321                 0.3372
 Alpha2 Fr= 1--      0.0171                 0.1785                 1.5901
 Beta2  Fr= 1--      0.6078                 1.1668                 6.6278
 AlphaG Fr= 1--     -0.0180                -0.1009                -0.1241
 Gamma2 Fr= 1--     -0.7552                -0.2984                 4.1149
 Delta2 Fr= 1--     -0.4328                 0.1036                 4.2139
 Raman1 Fr= 1--      20.098                 64.806                471.792
 ROA1   Fr= 1--     -86.348                -25.333                529.878
 CID1   Fr= 1--      -4.296                 -0.391                  1.123
 Raman2 Fr= 1--       7.294                 14.002                 79.534
 ROA2   Fr= 1--     -14.662                 -7.991                 65.047
 CID2   Fr= 1--      -2.010                 -0.571                  0.818
 Raman3 Fr= 1--      14.587                 28.004                159.067
 ROA3   Fr= 1--     -86.348                -25.333                529.878
 CID3   Fr= 1--      -5.919                 -0.905                  3.331
 RC180  Fr= 1--       0.452                 -0.136                 -0.326
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00  -0.00     0.01   0.01   0.01    -0.00  -0.00   0.01
     2   6    -0.02  -0.00   0.02     0.03  -0.04  -0.00     0.01   0.02  -0.08
     3   6     0.01   0.01  -0.01    -0.31   0.62  -0.16    -0.00   0.00  -0.00
     4   8    -0.00  -0.00   0.00     0.05  -0.05   0.00    -0.00   0.00   0.00
     5   8     0.00  -0.00   0.00    -0.00  -0.00  -0.00    -0.00   0.00   0.00
     6   7    -0.03   0.07   0.01     0.00  -0.01   0.00     0.00   0.00   0.00
     7   8    -0.00  -0.00   0.00     0.19  -0.38   0.10     0.00  -0.00   0.00
     8   1     0.02  -0.03   0.02    -0.13   0.08  -0.02    -0.14  -0.28   0.93
     9   1    -0.00   0.01  -0.00    -0.02  -0.01   0.00     0.02   0.04  -0.13
    10   1     0.01   0.01   0.02    -0.06   0.01  -0.02    -0.01   0.02  -0.00
    11   1     0.03   0.02  -0.00    -0.38  -0.22   0.26     0.00  -0.01   0.00
    12   1    -0.01  -0.56  -0.45    -0.00  -0.01   0.04     0.00   0.00   0.00
    13   1     0.57  -0.37   0.10    -0.01   0.02  -0.01    -0.01  -0.00  -0.01
    14   1     0.00  -0.01  -0.00     0.01   0.01   0.01    -0.00  -0.00   0.00
                     31                     32                     33
                      A                      A                      A
 Frequencies --   3051.3121              3100.6237              3443.7340
 Red. masses --      1.0571                 1.1098                 1.0640
 Frc consts  --      5.7989                 6.2865                 7.4347
 IR Inten    --     19.8589                16.5230               247.8112
 RamAct Fr= 1--     88.9312                39.6381                85.8610
  Dep-P Fr= 1--      0.0549                 0.7497                 0.0813
  Dep-U Fr= 1--      0.1041                 0.8570                 0.1503
 Alpha2 Fr= 1--      1.7363                 0.0002                 1.5734
 Beta2  Fr= 1--      1.5425                 5.6614                 2.1510
 AlphaG Fr= 1--     -0.1647                -0.0029                 0.0210
 Gamma2 Fr= 1--     -0.0219                -3.9341                -3.1552
 Delta2 Fr= 1--      1.3328                -3.1163                -2.5549
 Raman1 Fr= 1--     355.725                158.553                343.444
 ROA1   Fr= 1--      40.548               -477.398               -384.651
 CID1   Fr= 1--       0.114                 -3.011                 -1.120
 Raman2 Fr= 1--      18.510                 67.937                 25.812
 ROA2   Fr= 1--     -11.188                -69.488                -55.285
 CID2   Fr= 1--      -0.604                 -1.023                 -2.142
 Raman3 Fr= 1--      37.019                135.875                 51.624
 ROA3   Fr= 1--      40.548               -477.398               -384.651
 CID3   Fr= 1--       1.095                 -3.514                 -7.451
 RC180  Fr= 1--      -0.792                  0.714                 -0.699
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02  -0.05  -0.05     0.00   0.07  -0.06    -0.00  -0.00  -0.00
     2   6     0.00   0.00  -0.01     0.00   0.00  -0.01     0.00   0.00  -0.00
     3   6     0.00  -0.00  -0.00    -0.00   0.00  -0.00    -0.00  -0.01   0.00
     4   8    -0.00  -0.00   0.00    -0.00  -0.00   0.00     0.04  -0.05   0.00
     5   8     0.00  -0.00   0.00     0.00  -0.00   0.00     0.00  -0.00  -0.00
     6   7     0.00   0.00   0.00     0.00  -0.00   0.00     0.01  -0.01  -0.00
     7   8    -0.00   0.00   0.00    -0.00  -0.00   0.00    -0.00   0.00  -0.00
     8   1    -0.01  -0.02   0.07    -0.01  -0.03   0.11     0.00  -0.01   0.01
     9   1    -0.11  -0.18   0.63    -0.11  -0.18   0.70    -0.00   0.00   0.00
    10   1    -0.12   0.72  -0.09     0.11  -0.66   0.07    -0.00  -0.00  -0.00
    11   1    -0.00   0.00  -0.00     0.00  -0.00   0.00    -0.58   0.79  -0.11
    12   1    -0.00   0.00  -0.00     0.00  -0.00  -0.00    -0.13   0.02  -0.03
    13   1    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00     0.02   0.04   0.07
    14   1     0.00   0.00  -0.01    -0.01   0.01  -0.02     0.00   0.00   0.00
                     34                     35                     36
                      A                      A                      A
 Frequencies --   3497.5871              3570.1918              3795.9027
 Red. masses --      1.0501                 1.0935                 1.0663
 Frc consts  --      7.5686                 8.2123                 9.0522
 IR Inten    --      2.8299                19.2573                35.8904
 RamAct Fr= 1--    104.2860                48.1620                87.7457
  Dep-P Fr= 1--      0.0880                 0.7055                 0.1819
  Dep-U Fr= 1--      0.1617                 0.8273                 0.3079
 Alpha2 Fr= 1--      1.8803                 0.0372                 1.2495
 Beta2  Fr= 1--      2.8105                 6.6410                 4.5024
 AlphaG Fr= 1--     -0.3739                 0.0732                 0.5586
 Gamma2 Fr= 1--      5.2633                -9.4254                 3.6993
 Delta2 Fr= 1--      4.8165                -1.3519                 0.8348
 Raman1 Fr= 1--     417.144                192.648                350.983
 ROA1   Fr= 1--     659.408               -948.103                381.851
 CID1   Fr= 1--       1.581                 -4.921                  1.088
 Raman2 Fr= 1--      33.726                 79.691                 54.029
 ROA2   Fr= 1--      87.788               -215.395                 82.106
 CID2   Fr= 1--       2.603                 -2.703                  1.520
 Raman3 Fr= 1--      67.453                159.383                108.058
 ROA3   Fr= 1--     659.408               -948.103                381.851
 CID3   Fr= 1--       9.776                 -5.949                  3.534
 RC180  Fr= 1--      -0.677                  0.655                 -0.384
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00  -0.00  -0.00     0.00  -0.00  -0.00    -0.00   0.00  -0.00
     2   6    -0.00  -0.00   0.00    -0.00   0.00  -0.00    -0.00   0.00   0.00
     3   6     0.00  -0.00   0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
     4   8     0.01  -0.01   0.00     0.00  -0.00   0.00    -0.00  -0.00   0.00
     5   8    -0.00  -0.00   0.00    -0.00  -0.00   0.00     0.02   0.03  -0.05
     6   7    -0.04   0.03   0.02    -0.05  -0.02  -0.06    -0.00   0.00  -0.00
     7   8    -0.00   0.00  -0.00    -0.00   0.00  -0.00    -0.00   0.00   0.00
     8   1     0.00  -0.00  -0.01    -0.00  -0.00   0.01     0.00   0.00  -0.00
     9   1    -0.00   0.00  -0.00     0.00   0.00   0.00    -0.00  -0.01   0.01
    10   1    -0.00   0.00   0.00    -0.00   0.00   0.00    -0.00  -0.00   0.00
    11   1    -0.09   0.12  -0.01    -0.01   0.02  -0.00     0.00   0.00  -0.00
    12   1     0.73  -0.13   0.21     0.59  -0.11   0.14     0.00   0.00   0.00
    13   1    -0.16  -0.32  -0.50     0.17   0.41   0.65     0.00   0.00   0.00
    14   1     0.00   0.00  -0.00     0.00   0.00  -0.00    -0.29  -0.43   0.85

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  8 and mass  15.99491
 Atom     5 has atomic number  8 and mass  15.99491
 Atom     6 has atomic number  7 and mass  14.00307
 Atom     7 has atomic number  8 and mass  15.99491
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  1 and mass   1.00783
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  1 and mass   1.00783
 Atom    14 has atomic number  1 and mass   1.00783
 Molecular mass:   105.04259 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --   400.92143 988.456541232.67619
           X            0.99980   0.01890  -0.00715
           Y           -0.01871   0.99950   0.02538
           Z            0.00762  -0.02525   0.99965
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Rotational temperatures (Kelvin)      0.21604     0.08763     0.07026
 Rotational constants (GHZ):           4.50148     1.82582     1.46408
 Zero-point vibrational energy     298478.3 (Joules/Mol)
                                   71.33803 (Kcal/Mol)
 Warning -- explicit consideration of   9 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:    119.11   186.11   276.71   449.65   461.50
          (Kelvin)            490.99   523.79   625.90   816.02   953.07
                             1050.05  1231.11  1249.23  1278.38  1361.81
                             1438.82  1530.24  1615.10  1639.87  1756.38
                             1859.34  1875.64  1964.51  1994.01  2029.37
                             2037.71  2164.13  2395.47  2645.63  4341.27
                             4390.16  4461.11  4954.77  5032.25  5136.71
                             5461.46
 
 Zero-point correction=                           0.113684 (Hartree/Particle)
 Thermal correction to Energy=                    0.121153
 Thermal correction to Enthalpy=                  0.122097
 Thermal correction to Gibbs Free Energy=         0.081937
 Sum of electronic and zero-point Energies=           -399.040194
 Sum of electronic and thermal Energies=              -399.032725
 Sum of electronic and thermal Enthalpies=            -399.031781
 Sum of electronic and thermal Free Energies=         -399.071941
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                   76.025             26.614             84.526
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             39.865
 Rotational               0.889              2.981             27.682
 Vibrational             74.247             20.653             16.979
 Vibration     1          0.600              1.961              3.824
 Vibration     2          0.612              1.924              2.956
 Vibration     3          0.634              1.851              2.205
 Vibration     4          0.701              1.650              1.349
 Vibration     5          0.706              1.634              1.306
 Vibration     6          0.721              1.593              1.206
 Vibration     7          0.738              1.546              1.105
 Vibration     8          0.796              1.394              0.842
 Vibration     9          0.923              1.102              0.510
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.205045D-37        -37.688150        -86.780173
 Total V=0       0.400859D+15         14.602991         33.624630
 Vib (Bot)       0.193673D-50        -50.712931       -116.770839
 Vib (Bot)    1  0.248665D+01          0.395615          0.910936
 Vib (Bot)    2  0.157632D+01          0.197645          0.455093
 Vib (Bot)    3  0.103975D+01          0.016929          0.038980
 Vib (Bot)    4  0.604172D+00         -0.218840         -0.503897
 Vib (Bot)    5  0.585789D+00         -0.232259         -0.534796
 Vib (Bot)    6  0.543689D+00         -0.264650         -0.609379
 Vib (Bot)    7  0.502110D+00         -0.299201         -0.688936
 Vib (Bot)    8  0.398951D+00         -0.399080         -0.918916
 Vib (Bot)    9  0.272118D+00         -0.565242         -1.301519
 Vib (V=0)       0.378626D+02          1.578211          3.633964
 Vib (V=0)    1  0.303642D+01          0.482362          1.110679
 Vib (V=0)    2  0.215372D+01          0.333189          0.767196
 Vib (V=0)    3  0.165372D+01          0.218463          0.503030
 Vib (V=0)    4  0.128423D+01          0.108644          0.250163
 Vib (V=0)    5  0.127016D+01          0.103859          0.239144
 Vib (V=0)    6  0.123865D+01          0.092947          0.214019
 Vib (V=0)    7  0.120860D+01          0.082283          0.189463
 Vib (V=0)    8  0.113966D+01          0.056774          0.130728
 Vib (V=0)    9  0.106925D+01          0.029080          0.066960
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.423157D+08          7.626502         17.560670
 Rotational      0.250195D+06          5.398279         12.429996
 
                                                          ROA calculations.
                                                             IR Spectrum
 
     3       3 3 3           33 3                                      1     1    1 111111  1 11 1 1                                 
     7       5 4 4           10 0                                      8     6    5 443332  2 11 0 0 9888   7 6   5   43333   1 1    
     9       7 9 4           05 1                                      3     6    0 118609  2 42 6 0 4865   3 6   6   36421   9 2 8  
     6       0 8 4           11 7                                      9     5    4 606542  1 03 4 0 7986   0 2   7   54113   2 9 3  
 
     X       X X X           XX X                                      X     X    X XXXXXX  X XX X X XXXX   X X   X   XXXXX   X X X  
     X           X                                                     X     X      XX X       X X X XXXX             XX X           
                 X                                                     X            XX           X   XX X              X X           
                 X                                                     X            XX           X    X X                            
                 X                                                     X             X           X                                   
                 X                                                     X             X           X                                   
                 X                                                     X             X           X                                   
                 X                                                     X             X           X                                   
                 X                                                     X             X                                               
                 X                                                     X             X                                               
                 X                                                     X             X                                               
                 X                                                     X             X                                               
                 X                                                     X             X                                               
                 X                                                     X             X                                               
                 X                                                     X             X                                               
                                                                       X             X                                               
                                                                       X             X                                               
                                                                       X             X                                               
                                                                       X             X                                               
                                                                                     X                                               
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000001856   -0.000003788    0.000005794
      2        6          -0.000016038   -0.000006050   -0.000010356
      3        6           0.000010476    0.000014807   -0.000019407
      4        8          -0.000016047   -0.000015316    0.000014693
      5        8           0.000014336    0.000008169   -0.000001392
      6        7           0.000028371    0.000021460    0.000019170
      7        8          -0.000001014   -0.000005271    0.000004152
      8        1           0.000007017    0.000002350    0.000007498
      9        1          -0.000007104   -0.000007777   -0.000004558
     10        1          -0.000004017   -0.000004428   -0.000000720
     11        1          -0.000000538    0.000007429    0.000000216
     12        1          -0.000004693   -0.000004192   -0.000006430
     13        1          -0.000008458    0.000001577   -0.000002304
     14        1          -0.000000436   -0.000008972   -0.000006356
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000028371 RMS     0.000010276
 End of FrcOut F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.663905D+02 -0.173700D+01 -0.224008D+01
      2  -0.173700D+01  0.628956D+02 -0.270016D+01
      3  -0.224008D+01 -0.270016D+01  0.515673D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1   0.276982D+01  0.547036D+00 -0.654703D+00
      2  -0.235977D+01 -0.598318D+01 -0.101400D+02
      3   0.677080D+01 -0.300049D+01  0.383323D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1  -0.304036D+02 -0.131050D+02 -0.883146D+01
      2   0.189555D+02  0.988423D+01  0.413863D+01
      3   0.114481D+02  0.322080D+01  0.469283D+01
      4  -0.112057D+02  0.768341D+01 -0.153870D+02
      5  -0.862471D+00 -0.162952D+02 -0.160738D+02
      6  -0.698152D+01  0.109649D+02  0.501325D+01
 End of FrcOut F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.859676D+00 -0.104529D+01 -0.645790D+00 -0.389010D+01 -0.202773D+01
      2  -0.104529D+01 -0.264507D+01 -0.593417D+00 -0.202773D+01  0.510342D+01
      3  -0.645790D+00 -0.593417D+00 -0.230658D+01 -0.647283D+00 -0.187017D+00
                 6             7             8             9            10 
      1  -0.647283D+00 -0.351187D+01 -0.381791D+00 -0.188088D+01  0.951645D+00
      2  -0.187017D+00 -0.381791D+00 -0.123296D+01 -0.131285D+01  0.151829D+01
      3  -0.192662D+01 -0.188088D+01 -0.131285D+01  0.597826D+01  0.181265D+01
                11            12            13            14            15 
      1   0.151829D+01  0.181265D+01  0.313602D+01  0.141953D+01  0.264780D+00
      2   0.148808D+01  0.207437D+00  0.141953D+01 -0.204000D+01 -0.787736D+00
      3   0.207437D+00  0.111938D+01  0.264780D+00 -0.787736D+00  0.264951D+01
                16            17            18            19            20 
      1   0.316395D+01 -0.254763D+00  0.176933D+01  0.697643D+00 -0.146410D+00
      2  -0.254763D+00 -0.500731D-01  0.331031D+01 -0.146410D+00 -0.232077D+01
      3   0.176933D+01  0.331031D+01 -0.596946D+01 -0.120605D+01  0.146209D+01
                21            22            23            24            25 
      1  -0.120605D+01  0.308230D+01 -0.329126D+01  0.159855D+01  0.733816D+00
      2   0.146209D+01 -0.329126D+01  0.469759D+01 -0.537756D+00  0.214928D+01
      3  -0.140774D+00  0.159855D+01 -0.537756D+00  0.134227D+00 -0.241341D+00
                26            27            28            29            30 
      1   0.214928D+01 -0.241341D+00  0.637011D+01  0.100651D+01 -0.219614D+01
      2  -0.590589D+00 -0.688646D+00  0.100651D+01  0.334114D+01 -0.714176D+00
      3  -0.688646D+00  0.739839D+00 -0.219614D+01 -0.714176D+00  0.149587D+01
                31            32            33            34            35 
      1  -0.162705D+01  0.380956D+01  0.457217D+00 -0.215232D+01 -0.106748D+01
      2   0.380956D+01  0.314347D-01 -0.693513D+00 -0.106748D+01 -0.383384D+00
      3   0.457217D+00 -0.693513D+00  0.107083D+00  0.151676D+01  0.146014D+01
                36            37            38            39            40 
      1   0.151676D+01 -0.660636D+01  0.383638D+00 -0.179105D+01  0.260448D+01
      2   0.146014D+01  0.383638D+00  0.985322D-02 -0.451520D+00 -0.585478D+00
      3  -0.282659D+01 -0.179105D+01 -0.451520D+00  0.120648D+01 -0.747841D+00
                41            42            43            44            45 
      1  -0.585478D+00 -0.747841D+00 -0.329703D+01 -0.864595D+00  0.705850D+00
      2   0.770694D+00 -0.691461D+00 -0.864595D+00 -0.121428D+01  0.142097D+01
      3  -0.691461D+00  0.193704D+01  0.705850D+00  0.142097D+01 -0.410321D+01
                46            47            48            49            50 
      1   0.430516D+01 -0.870023D+00 -0.533422D-01 -0.570505D+00 -0.300000D+00
      2  -0.870023D+00  0.878555D+00 -0.827093D-01 -0.300000D+00  0.242693D+01
      3  -0.533422D-01 -0.827093D-01 -0.939546D+00 -0.414353D+00 -0.130527D+01
                51            52            53            54            55 
      1  -0.414353D+00  0.146609D-01 -0.387468D+00 -0.107439D+01  0.508793D+01
      2  -0.130527D+01 -0.387468D+00 -0.348239D+01 -0.223591D+01 -0.383755D+01
      3  -0.199520D+01 -0.107439D+01 -0.223591D+01 -0.220946D+01  0.150322D+01
                56            57            58            59            60 
      1  -0.383755D+01  0.150322D+01 -0.618084D+01  0.385951D+01 -0.812880D+00
      2   0.346928D+01 -0.104650D+01  0.385951D+01 -0.107431D+02  0.157853D+01
      3  -0.104650D+01  0.122407D+01 -0.812880D+00  0.157853D+01 -0.241874D+01
                61            62            63            64            65 
      1   0.124407D+01 -0.840234D+00  0.197547D+01 -0.589951D+00 -0.712101D+00
      2  -0.840234D+00  0.116863D+01 -0.274492D+01 -0.712101D+00 -0.626064D+00
      3   0.197547D+01 -0.274492D+01  0.211924D+01  0.114726D+01  0.970084D-01
                66            67            68            69            70 
      1   0.114726D+01 -0.132705D+01 -0.633860D+00  0.244930D+00  0.119043D+01
      2   0.970084D-01 -0.633860D+00 -0.145250D+01  0.172785D+01  0.191145D+00
      3  -0.111164D+01  0.244930D+00  0.172785D+01 -0.212160D+01 -0.922985D+00
                71            72            73            74            75 
      1   0.191145D+00 -0.922985D+00 -0.398423D-01  0.339009D+00 -0.932123D+00
      2   0.236727D+01 -0.209029D+01  0.339009D+00  0.288272D+00  0.130817D+00
      3  -0.209029D+01  0.798271D+01 -0.932123D+00  0.130817D+00  0.100803D+01
                76            77            78            79            80 
      1   0.127634D+01  0.390805D+00  0.836210D-01 -0.147564D+01 -0.123233D+00
      2   0.390805D+00  0.115705D+00 -0.989528D+00 -0.123233D+00 -0.118415D+01
      3   0.836210D-01 -0.989528D+00  0.168028D+01  0.152416D+00  0.144013D+00
                81            82            83            84            85 
      1   0.152416D+00  0.631398D+00 -0.101595D+01  0.101002D+00 -0.144275D+01
      2   0.144013D+00 -0.101595D+01  0.102472D+01  0.256113D+00  0.570287D+00
      3  -0.796495D+01  0.101002D+00  0.256113D+00  0.416512D+00  0.748899D-01
                86            87            88            89            90 
      1   0.570287D+00  0.748899D-01  0.949482D+00  0.108415D+00  0.287560D+00
      2  -0.807081D+01 -0.625689D+00  0.108415D+00  0.523127D+00 -0.898462D+00
      3  -0.625689D+00 -0.933226D+00  0.287560D+00 -0.898462D+00 -0.448335D+00
                91            92            93            94            95 
      1  -0.275021D+01  0.180247D+01  0.101362D+01  0.384155D+01 -0.519776D+00
      2   0.180247D+01 -0.147886D+01  0.522863D-01 -0.519776D+00  0.438295D+01
      3   0.101362D+01  0.522863D-01 -0.481493D+00 -0.115480D+01 -0.100705D+01
                96            97            98            99           100 
      1  -0.115480D+01  0.493198D-01 -0.143853D+00  0.311054D+00 -0.656407D+01
      2  -0.100705D+01 -0.143853D+00 -0.911423D+00  0.874238D+00  0.233564D+01
      3   0.156388D+01  0.311054D+00  0.874238D+00 -0.147185D+01 -0.715245D+00
               101           102           103           104           105 
      1   0.233564D+01 -0.715245D+00  0.206554D+01 -0.171144D+01 -0.741887D-01
      2  -0.353206D+01 -0.129194D+00 -0.171144D+01  0.152687D+01 -0.143744D-01
      3  -0.129194D+00 -0.103389D+01 -0.741887D-01 -0.143744D-01  0.511007D+00
               106           107           108           109           110 
      1  -0.155967D+01  0.205627D+00 -0.450058D+00  0.464488D+00  0.870205D+00
      2   0.205627D+00 -0.492606D+00  0.628109D+00  0.870205D+00  0.913330D+00
      3  -0.450058D+00  0.628109D+00 -0.366358D+00  0.548800D+00  0.400804D+00
               111           112           113           114           115 
      1   0.548800D+00  0.730539D+00  0.216505D+00  0.799924D-01  0.767914D+00
      2   0.400804D+00  0.216505D+00  0.432350D+01  0.245171D+01  0.315440D+00
      3   0.123647D+01  0.799924D-01  0.245171D+01  0.269015D+01  0.645924D+00
               116           117           118           119           120 
      1   0.315440D+00  0.645924D+00 -0.281762D+01 -0.628425D+00  0.141320D+01
      2   0.392449D+01  0.355242D+01 -0.628425D+00 -0.810392D+00  0.410966D+00
      3   0.355242D+01  0.400857D+01  0.141320D+01  0.410966D+00 -0.169289D+01
               121           122           123           124           125 
      1  -0.169847D+01 -0.119664D+01  0.104737D+01  0.388289D+01  0.109351D+01
      2  -0.119664D+01 -0.107264D+01  0.108130D+01  0.109351D+01  0.155836D+01
      3   0.104737D+01  0.108130D+01 -0.187779D+01 -0.279472D+01 -0.141911D+01
               126 
      1  -0.279472D+01
      2  -0.141911D+01
      3   0.453161D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.509272D+00  0.123174D+01 -0.104708D+01 -0.866042D+00 -0.586012D+01
      2   0.672092D+00 -0.685000D-02  0.130997D+01  0.131514D+01 -0.818281D+00
      3  -0.206829D+01  0.172314D+01  0.559550D+00  0.467776D+01  0.763402D+01
                 6             7             8             9            10 
      1  -0.399750D+01 -0.861103D+00  0.154555D+01  0.586856D+01  0.254755D+00
      2   0.135527D+01 -0.206483D+01  0.318102D+00 -0.721188D+01  0.741420D+01
      3   0.862013D+00  0.155872D+01 -0.186244D+00 -0.875775D-01 -0.120774D+01
                11            12            13            14            15 
      1   0.149106D-01 -0.108789D+00 -0.262286D+01 -0.887037D+00  0.159976D+01
      2   0.771122D+00  0.345006D+01 -0.190001D+01 -0.416324D+00 -0.434155D+00
      3  -0.648215D+01 -0.153180D+01 -0.393333D+00 -0.225961D+01  0.216035D+01
                16            17            18            19            20 
      1   0.725708D+00  0.389267D+01 -0.186593D+00  0.208522D+01  0.123446D+01
      2  -0.569772D+01  0.276533D+00  0.152573D+01 -0.972841D+01 -0.747531D+00
      3  -0.723758D+00 -0.143356D+00 -0.111039D+00  0.717037D+01  0.237797D+01
                21            22            23            24            25 
      1  -0.331190D+01  0.221019D+01  0.655477D+01  0.527316D+01  0.613237D+00
      2  -0.425675D+01 -0.363088D+01 -0.746617D+00  0.374014D+01 -0.137335D+02
      3  -0.508208D-01  0.486713D+01 -0.107282D+02 -0.209239D+01  0.238599D+01
                26            27            28            29            30 
      1   0.627286D+01 -0.701394D+01  0.245985D+01 -0.484351D+01 -0.253262D+01
      2   0.999390D+00  0.527656D+01  0.409929D+01 -0.325975D+01  0.639653D+01
      3  -0.206567D+01 -0.938470D+00  0.731311D+01 -0.141599D+02 -0.143514D+00
                31            32            33            34            35 
      1  -0.494210D+01  0.203406D+01 -0.250611D+01 -0.125944D+01  0.279021D+01
      2  -0.129710D+01  0.142636D+01  0.528392D-01  0.307531D+01  0.159683D+01
      3  -0.991481D+01  0.590965D+01  0.295500D+01 -0.155351D+01  0.126009D+01
                36            37            38            39            40 
      1   0.230378D+01 -0.549194D+00  0.117078D+00 -0.237869D+00  0.165885D+01
      2  -0.620652D+01  0.189920D+01  0.219085D+01  0.250291D+01  0.203350D+01
      3  -0.167527D+01  0.692443D+01 -0.773537D+01 -0.200909D+01  0.159852D+01
                41            42            43            44            45 
      1   0.642578D+00 -0.204875D+01 -0.122483D+01  0.162588D+01 -0.225033D+01
      2   0.176041D+01 -0.534863D+01 -0.766554D+01 -0.411177D+01  0.126028D+02
      3   0.479845D+01 -0.231197D+01 -0.183236D+01 -0.358573D+01  0.430292D+01
                46            47            48            49            50 
      1  -0.158399D+01  0.864648D+00  0.163309D+01  0.136189D+01  0.644616D+01
      2  -0.478434D+00 -0.246138D+00  0.328564D+01 -0.113397D-01  0.586471D+00
      3   0.123864D+02 -0.693821D+01  0.110699D+01  0.375659D+01  0.913520D+00
                51            52            53            54            55 
      1  -0.178903D+01  0.137484D+01  0.945345D+01  0.603969D+01 -0.796944D+00
      2   0.762914D+00 -0.335631D+01  0.552485D+00 -0.113352D-01  0.125541D+01
      3  -0.140051D+01  0.183618D+01 -0.879242D+00 -0.269449D+01 -0.152834D+01
                56            57            58            59            60 
      1   0.124804D+01  0.474618D+01  0.137118D+00 -0.314106D+01 -0.945416D+01
      2  -0.568187D+00  0.649635D+01  0.413220D+01  0.194640D+01 -0.585210D+01
      3  -0.773767D+01  0.132011D+01  0.546241D+01  0.167704D+02 -0.145731D+01
                61            62            63            64            65 
      1  -0.178629D+00  0.225713D+01  0.252277D+01  0.555236D-01 -0.636971D+00
      2   0.182239D+01 -0.410117D+01  0.191856D+01 -0.179893D+00 -0.414065D-02
      3  -0.739167D+00 -0.927169D+00  0.446029D+01 -0.680432D+00 -0.356601D+00
                66            67            68            69            70 
      1  -0.185696D+00  0.258728D+00 -0.126134D+01 -0.524307D+00 -0.352350D+00
      2   0.851424D+00  0.769626D+00  0.157178D+00  0.606877D+00 -0.284468D+01
      3   0.424815D+00  0.210889D+01 -0.718972D-01 -0.150236D+00 -0.933368D+00
                71            72            73            74            75 
      1   0.349974D+01  0.128212D+01 -0.144491D+01 -0.670250D+00  0.383525D+00
      2   0.402540D+00 -0.115627D+01  0.169183D+01  0.203062D+00 -0.707674D+00
      3   0.924937D+00  0.121158D-01  0.228782D+00 -0.855397D+00  0.618835D+00
                76            77            78            79            80 
      1  -0.413404D+00 -0.111755D+01  0.108736D+01  0.234444D+00  0.348305D+01
      2   0.958008D+00  0.147897D+01 -0.184700D+01 -0.408296D+01 -0.470595D+00
      3   0.251739D+00 -0.612494D-01 -0.113500D+01  0.669225D+00 -0.916274D+00
                81            82            83            84            85 
      1  -0.629516D+01  0.138287D+01 -0.328010D+00  0.574297D+00 -0.317179D+00
      2   0.872276D+01  0.360167D+00 -0.549157D+00  0.432642D+00 -0.983602D+00
      3  -0.117098D-01 -0.326110D+01  0.142478D+01 -0.263480D+00  0.548769D+01
                86            87            88            89            90 
      1   0.437294D+01 -0.312545D+01  0.357734D+00 -0.411594D+00  0.129640D+00
      2   0.146532D+01  0.743417D+00 -0.994856D+00  0.777679D+00  0.591832D+00
      3  -0.855087D+01 -0.708097D+00 -0.126974D+01  0.222242D+00 -0.110590D+01
                91            92            93            94            95 
      1  -0.388789D+01  0.400898D+01  0.526973D+00  0.478775D+01 -0.341674D+01
      2  -0.393139D+01  0.290636D+01 -0.176733D+01  0.203276D+01 -0.347901D+01
      3  -0.926468D+01  0.928407D+01  0.139209D+01  0.116213D+02 -0.120742D+02
                96            97            98            99           100 
      1  -0.229247D+01 -0.180292D+00  0.822094D+00  0.137789D+01  0.264488D+01
      2   0.229079D+01 -0.200484D+01  0.198097D+01 -0.129261D+00  0.689508D+00
      3  -0.711125D+00  0.693262D+00  0.303172D+00 -0.752333D+00 -0.147890D+02
               101           102           103           104           105 
      1  -0.109314D+01  0.269332D+01 -0.180002D+00  0.972353D+00 -0.941962D+00
      2  -0.239779D+00  0.212073D+01  0.157689D-01  0.473749D+00 -0.844244D+00
      3  -0.400912D+00 -0.176884D+01  0.223960D+01 -0.229141D+01 -0.625053D+00
               106           107           108           109           110 
      1   0.693163D+00 -0.506161D+00  0.945860D+00 -0.424526D+00 -0.103113D+01
      2  -0.463793D+00 -0.549396D+00  0.360006D+00 -0.398138D+00 -0.124958D+00
      3  -0.372017D+01  0.681593D-01 -0.126183D-01  0.831354D+00  0.934603D+00
               111           112           113           114           115 
      1  -0.261594D+01  0.321494D-01 -0.362840D+01 -0.580531D+01 -0.103408D+01
      2  -0.211367D+00 -0.604020D+00 -0.752315D+00 -0.813268D+00 -0.189914D+01
      3   0.498663D+00  0.275494D+01  0.123499D+01  0.691954D+00  0.201896D+01
               116           117           118           119           120 
      1  -0.468851D+01 -0.788716D+01  0.313637D+00 -0.116837D+00 -0.517493D+00
      2  -0.927342D+00 -0.872864D+00 -0.448536D+01 -0.167493D+01  0.588059D+01
      3   0.137373D+01  0.223657D+01 -0.118647D+01 -0.252655D+01  0.119634D+01
               121           122           123           124           125 
      1   0.148326D-01 -0.360578D+00 -0.125896D+01  0.223219D+00  0.141178D+01
      2  -0.283006D+01 -0.308231D+01  0.558716D+01  0.671528D+01  0.412442D+01
      3  -0.132331D+01 -0.209233D+01  0.280243D+01  0.160973D+01  0.455135D+01
               126 
      1   0.181304D+01
      2  -0.142902D+02
      3  -0.362247D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.212425D+02 -0.281199D+01 -0.290059D+01  0.445380D+01  0.155174D+02
      2   0.100009D+02  0.458001D+01 -0.806687D+00 -0.332405D+00 -0.207312D+02
      3   0.112415D+02 -0.176803D+01  0.370727D+01 -0.412139D+01  0.521381D+01
      4   0.290237D+00 -0.187537D+01  0.105697D+01  0.867883D+01 -0.615146D+01
      5  -0.167252D+01  0.371250D+00 -0.290767D+01  0.155903D+01  0.851099D+00
      6   0.243736D+01  0.193627D+01  0.245914D+01  0.165907D+01 -0.271801D+00
                 6             7             8             9            10 
      1  -0.363609D+00  0.412387D+01 -0.639693D+00  0.132369D+02 -0.222090D+01
      2  -0.252130D+01 -0.254784D+01 -0.909779D+00  0.299573D+01  0.317786D+01
      3   0.288491D+01 -0.157604D+01  0.154947D+01 -0.162326D+02 -0.956959D+00
      4   0.667691D+00  0.477226D+01  0.295754D+01  0.536707D+01 -0.388516D+01
      5   0.306926D+01  0.606617D+01  0.224687D+01 -0.113027D+02  0.937409D+00
      6   0.279016D+01  0.285614D+01  0.146749D+01 -0.220014D+01 -0.196789D+01
                11            12            13            14            15 
      1  -0.146853D+01 -0.566534D+00  0.700822D+00  0.503455D+01 -0.446233D+01
      2   0.296799D+01 -0.914687D+00  0.151534D+01 -0.345830D+01 -0.376172D+01
      3  -0.149945D+01  0.148122D+01 -0.221616D+01 -0.157625D+01  0.822405D+01
      4   0.409633D+01 -0.289840D+01 -0.828794D+01 -0.807580D+00  0.216681D+01
      5  -0.111405D+01  0.262190D+01  0.383503D+00  0.187488D+01 -0.150803D+01
      6  -0.166636D+01  0.440064D-01  0.290283D+01  0.979740D+00 -0.988921D+01
                16            17            18            19            20 
      1  -0.435923D+01 -0.443697D+01  0.328969D+01 -0.223303D+01 -0.637337D+01
      2  -0.100434D+01 -0.320343D+01  0.117984D+02 -0.198407D+01  0.926402D+01
      3   0.536357D+01  0.764040D+01 -0.150881D+02  0.421710D+01 -0.289066D+01
      4  -0.260066D+01 -0.201821D+01 -0.409084D+01  0.665763D+01 -0.174109D+02
      5  -0.184952D+01 -0.205088D+01  0.770879D+01 -0.137544D+01  0.740358D+01
      6  -0.322535D+01 -0.460052D-01  0.637559D+01  0.174278D+01  0.565544D+00
                21            22            23            24            25 
      1  -0.103597D+01  0.592283D+01 -0.158466D+01  0.331743D+00 -0.418768D+01
      2  -0.329991D+01 -0.189249D+01 -0.118011D+02 -0.645406D+01  0.125788D+01
      3   0.433588D+01 -0.403035D+01  0.133858D+02  0.612231D+01  0.292979D+01
      4   0.621417D+01 -0.260074D+02  0.201787D+02 -0.242390D+01  0.105348D+02
      5  -0.950421D+01  0.113965D+02 -0.368664D+01  0.679433D+01 -0.233949D+01
      6   0.330310D+01 -0.162851D+01  0.494059D+01 -0.882124D+01  0.604159D+00
                26            27            28            29            30 
      1   0.392552D+01 -0.421151D+01  0.304695D+02  0.345311D+01 -0.499242D+01
      2   0.280231D+01 -0.159539D+01 -0.188262D+02  0.128030D+01  0.757261D+01
      3  -0.672782D+01  0.580690D+01 -0.116433D+02 -0.473341D+01 -0.258019D+01
      4   0.265430D+01  0.199315D+01  0.177035D+02  0.177032D+02 -0.627161D+01
      5   0.115822D+01  0.406988D+01 -0.108522D+02 -0.479574D+01  0.144200D+02
      6   0.372875D+01  0.550982D+01 -0.307730D+01 -0.232401D+01  0.448413D+01
                31            32            33            34            35 
      1  -0.609495D+01  0.719941D+01  0.223214D+01  0.820176D+00 -0.478614D+00
      2   0.784164D+01  0.314741D+00  0.709661D-01  0.170150D+01  0.548518D+00
      3  -0.174669D+01 -0.751415D+01 -0.230310D+01 -0.252168D+01 -0.699039D-01
      4   0.151736D+02  0.902265D+01 -0.225519D+01 -0.536295D+01 -0.502713D+01
      5  -0.187126D+01 -0.380318D+01  0.153703D+01  0.139274D+02  0.591401D+01
      6  -0.840891D+00 -0.244989D+01  0.770306D+01  0.268460D+01  0.631594D+01
                36            37            38            39            40 
      1   0.557633D+00  0.474408D+02 -0.215712D+01  0.809123D+01 -0.130337D+02
      2  -0.975660D+01 -0.243089D+02  0.120854D+01 -0.434602D+01  0.847211D+01
      3   0.919897D+01 -0.231319D+02  0.948575D+00 -0.374521D+01  0.456161D+01
      4   0.683058D+01  0.191082D+01  0.111475D+02  0.519491D+01  0.636686D+01
      5  -0.144024D+02  0.112985D+02  0.375839D+01  0.486727D+01  0.387454D+01
      6  -0.460432D+01  0.226359D+01  0.890576D+00 -0.130893D+01  0.271340D+01
                41            42            43            44            45 
      1   0.763984D+00  0.294346D+01  0.117432D+02  0.284050D+01 -0.513942D+01
      2   0.395461D+01 -0.101447D+01 -0.813014D+01 -0.973907D+00 -0.732362D+00
      3  -0.471859D+01 -0.192899D+01 -0.361302D+01 -0.186659D+01  0.587178D+01
      4  -0.347594D+01  0.512859D+01  0.756926D+01  0.656455D+01 -0.854442D+01
      5   0.502707D+01 -0.912873D+01 -0.673716D+00 -0.795838D+01  0.220806D+02
      6   0.199171D+01  0.127324D+01 -0.243444D+01  0.138036D+01  0.607825D+01
                46            47            48            49            50 
      1   0.532934D+00  0.237957D+01 -0.196018D+01  0.182375D+01 -0.108408D+02
      2  -0.380445D+01  0.531551D+00  0.202857D+01 -0.155083D+01  0.193595D+02
      3   0.327151D+01 -0.291112D+01 -0.683890D-01 -0.272923D+00 -0.851865D+01
      4   0.140474D+02 -0.506267D+01  0.905123D+00  0.346854D+01 -0.926031D+00
      5  -0.875894D+00 -0.728686D+00  0.502496D+01 -0.530829D+00  0.205743D-01
      6   0.139450D+01 -0.113845D+01 -0.424093D+01 -0.389899D+01 -0.112773D+02
                51            52            53            54            55 
      1   0.733452D+01 -0.340354D+00  0.101083D+02  0.557670D+01  0.223921D+02
      2  -0.589262D+01  0.183407D+01 -0.994999D+01 -0.887148D+01 -0.782479D+01
      3  -0.144190D+01 -0.149372D+01 -0.158328D+00  0.329478D+01 -0.145673D+02
      4  -0.147782D+01  0.204998D+01  0.150805D+01 -0.131709D+01 -0.242846D+02
      5   0.756766D+00  0.376928D+01  0.780970D+00 -0.555637D+00  0.899363D+01
      6  -0.176438D+00 -0.357333D+01 -0.821009D+01 -0.133381D+02 -0.262870D+01
                56            57            58            59            60 
      1  -0.796482D+01  0.284235D+01 -0.977517D+01 -0.926061D+01  0.200207D+01
      2  -0.318067D+01 -0.253619D+01 -0.177001D+01  0.307321D+02  0.125740D+00
      3   0.111455D+02 -0.306160D+00  0.115452D+02 -0.214714D+02 -0.212781D+01
      4   0.255150D+02 -0.550500D+01  0.314628D+02 -0.441964D+02  0.672198D+01
      5  -0.643188D+01  0.129501D+02 -0.609144D+01  0.878616D+01 -0.128354D+02
      6   0.191419D+01 -0.621790D+01  0.427641D+01 -0.511971D+01  0.139009D+02
                61            62            63            64            65 
      1   0.443647D+01  0.102943D+01 -0.105380D+01  0.417205D+00  0.571615D+00
      2  -0.243167D+01 -0.136595D+01 -0.182272D+01 -0.386217D+01 -0.133776D+01
      3  -0.200481D+01  0.336515D+00  0.287652D+01  0.344497D+01  0.766149D+00
      4  -0.542499D+01  0.460072D+01 -0.118285D+02  0.120686D+01  0.209017D+01
      5   0.135135D+02 -0.117190D+02  0.923472D+01 -0.271986D+01 -0.168674D+01
      6  -0.610442D+01  0.112457D+02 -0.572834D+01 -0.154413D+01 -0.541159D+00
                66            67            68            69            70 
      1  -0.423344D+00 -0.142349D+00 -0.400695D+01  0.396134D+01  0.133419D+01
      2   0.196632D+01 -0.117759D+01 -0.108925D+01  0.271977D+01  0.223161D+01
      3  -0.154298D+01  0.131994D+01  0.509620D+01 -0.668111D+01 -0.356580D+01
      4  -0.102772D+01  0.384495D+01  0.198698D+01 -0.190074D+01 -0.133544D+01
      5   0.713531D+01 -0.202453D+01 -0.174476D+01  0.259246D+01  0.590361D+01
      6   0.586260D+00 -0.151634D+01 -0.516484D+01  0.888510D+01  0.175506D+01
                71            72            73            74            75 
      1   0.314860D+01 -0.162823D+02  0.787698D+00 -0.466884D+00  0.397853D+01
      2   0.487257D+01 -0.166397D+02 -0.363813D+01  0.376962D-01 -0.106158D-01
      3  -0.802117D+01  0.329220D+02  0.285043D+01  0.429188D+00 -0.396792D+01
      4  -0.160334D+01  0.228988D+01 -0.541816D+00  0.398495D+00  0.608289D+00
      5   0.163997D+01 -0.700283D+01  0.601171D+00 -0.508386D+00  0.442842D+01
      6   0.661664D+01 -0.838308D+01 -0.867832D-03 -0.886041D+00 -0.856010D+00
                76            77            78            79            80 
      1  -0.255288D+01 -0.425380D+01  0.180206D+01  0.498266D+01  0.253618D-01
      2   0.132336D+01  0.165671D+01  0.273828D+01 -0.182621D+01  0.185660D+01
      3   0.122952D+01  0.259709D+01 -0.454034D+01 -0.315644D+01 -0.188196D+01
      4  -0.894828D+00 -0.774508D+00  0.238626D+01  0.132964D+01  0.212915D+01
      5  -0.528860D+00  0.195978D+01 -0.335125D+01  0.407152D+01 -0.371423D+00
      6   0.805834D-01 -0.725085D+00  0.386248D+01 -0.230708D+00  0.412809D+01
                81            82            83            84            85 
      1  -0.177054D+02 -0.148773D+01  0.520655D+01  0.345656D+00  0.568983D+01
      2  -0.124983D+02  0.396024D+01 -0.492394D+01  0.102289D-01 -0.448396D+01
      3   0.302037D+02 -0.247251D+01 -0.282614D+00 -0.355885D+00 -0.120587D+01
      4  -0.204879D+01  0.882251D+00  0.383299D+01  0.176434D-01  0.413298D+01
      5   0.144309D+02 -0.396821D+00  0.747423D+00  0.580881D+00  0.754802D+00
      6   0.531618D+01  0.380167D+00 -0.781530D+00 -0.776098D+00 -0.539452D+00
                86            87            88            89            90 
      1  -0.218369D+02 -0.235337D+01 -0.127760D+01  0.365898D+00 -0.473190D+01
      2   0.347019D+02  0.158296D+01  0.104901D+01 -0.142022D+01  0.292650D+01
      3  -0.128650D+02  0.770410D+00  0.228589D+00  0.105432D+01  0.180540D+01
      4   0.137124D+02  0.923350D+00 -0.671206D+00 -0.125585D+01  0.986953D+00
      5   0.411066D+00  0.140036D+01  0.262383D+00  0.166917D+01  0.754986D+00
      6   0.534091D+01  0.534332D+01 -0.798788D+00  0.571719D+01  0.336359D+00
                91            92            93            94            95 
      1  -0.113787D+02  0.454107D+01  0.831509D+00  0.104344D+02 -0.867168D+01
      2   0.930313D+01 -0.211264D+01 -0.256756D+01 -0.599476D+01  0.104839D+02
      3   0.207555D+01 -0.242843D+01  0.173605D+01 -0.443966D+01 -0.181226D+01
      4  -0.142151D+01 -0.198931D+01  0.197850D+01  0.558096D+01  0.116655D+02
      5   0.269219D+01  0.514140D+00 -0.359548D+01 -0.288068D+01 -0.224838D+01
      6   0.200901D+01  0.511222D+00 -0.499527D-01 -0.264670D+01 -0.503845D+01
                96            97            98            99           100 
      1   0.681722D+00  0.839747D+00  0.256048D+01 -0.310315D+01  0.115455D+02
      2  -0.421244D+00 -0.632614D+00 -0.195106D+01  0.108275D+01 -0.323488D+00
      3  -0.260479D+00 -0.207133D+00 -0.609417D+00  0.202040D+01 -0.112220D+02
      4  -0.459373D+01  0.977046D-01 -0.167557D+01  0.192560D+01 -0.212674D+02
      5   0.463218D+01  0.127095D+01  0.183904D+01 -0.115724D+01 -0.801043D+00
      6   0.423349D+01  0.473964D+00  0.375758D+01 -0.421371D+01 -0.150897D+01
               101           102           103           104           105 
      1   0.140795D+01  0.281131D+01 -0.821422D+00  0.552256D+00 -0.548172D-01
      2  -0.794080D+01 -0.704677D+00 -0.355088D+01  0.382225D+01 -0.319914D+00
      3   0.653284D+01 -0.210663D+01  0.437230D+01 -0.437450D+01  0.374731D+00
      4   0.145605D+02 -0.179389D+01  0.998585D+01 -0.678541D+01  0.374215D+00
      5   0.692204D+00  0.235616D+01  0.776398D+00 -0.145229D+00 -0.104564D+01
      6  -0.141381D+01 -0.401326D+01 -0.590357D+00  0.360233D+00  0.235410D+01
               106           107           108           109           110 
      1   0.101234D+01 -0.213055D-01  0.299289D+00 -0.141155D+01 -0.249963D+01
      2  -0.225875D+00 -0.777517D+00 -0.186562D+00  0.166269D+01  0.236451D+01
      3  -0.786461D+00  0.798822D+00 -0.112727D+00 -0.251145D+00  0.135111D+00
      4  -0.424131D+01  0.106037D+01 -0.222928D+01  0.384076D+00  0.449527D+01
      5   0.304524D+01 -0.152351D+01  0.194498D+00  0.404375D+00  0.220725D+01
      6  -0.152870D+01  0.311592D+01 -0.116303D+01  0.312798D+01  0.364782D+01
               111           112           113           114           115 
      1  -0.238604D+01 -0.164123D+01 -0.135578D+02 -0.885340D+01 -0.194561D+01
      2   0.101137D+01  0.127267D+01  0.161233D+02  0.877041D+01  0.574733D+00
      3   0.137467D+01  0.368563D+00 -0.256548D+01  0.829832D-01  0.137088D+01
      4   0.309471D+01  0.395643D+01 -0.173797D+01 -0.740304D+00  0.292131D+01
      5   0.248885D+01  0.858485D+00 -0.125394D+01 -0.179417D+01  0.237425D+01
      6   0.465129D+01  0.711553D+00  0.167539D+02  0.152617D+02  0.266150D+01
               116           117           118           119           120 
      1  -0.133432D+02 -0.141300D+02  0.149093D+02  0.386647D+01 -0.762228D+01
      2   0.107116D+02  0.693002D+01 -0.779297D+01 -0.158083D+01  0.409064D+01
      3   0.263158D+01  0.720000D+01 -0.711630D+01 -0.228564D+01  0.353164D+01
      4  -0.126978D+01  0.268376D+00  0.658068D+01  0.539426D+01 -0.427387D+01
      5  -0.180052D+01 -0.118719D+01 -0.847360D+01 -0.312892D+01  0.107007D+02
      6   0.197605D+02  0.207043D+02 -0.262752D+01 -0.714261D+00  0.193515D+01
               121           122           123           124           125 
      1   0.619427D+01  0.301532D+01 -0.340142D+01 -0.156888D+02 -0.328422D+01
      2  -0.198819D+01 -0.208414D+00  0.776985D+00  0.964325D+01  0.156035D+01
      3  -0.420608D+01 -0.280690D+01  0.262444D+01  0.604550D+01  0.172388D+01
      4   0.892889D+01  0.655203D+01 -0.721728D+01 -0.963839D+01 -0.862481D+01
      5  -0.567570D+01 -0.604849D+01  0.888078D+01  0.170489D+02  0.843845D+01
      6  -0.292269D+01 -0.302016D+01  0.484663D+01  0.512332D+01  0.391748D+01
               126 
      1   0.901916D+01
      2  -0.800847D+01
      3  -0.101069D+01
      4   0.103973D+02
      5  -0.251065D+02
      6  -0.738997D+01
 Leave Link  716 at Thu Aug 12 20:25:14 2021, MaxMem=  5368709120 cpu:               0.3 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l9999.exe)
 AllDun F.D. properties on file 20721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.663905D+02 -0.173700D+01 -0.224008D+01
      2  -0.173700D+01  0.628956D+02 -0.270016D+01
      3  -0.224008D+01 -0.270016D+01  0.515673D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1   0.276982D+01  0.547036D+00 -0.654703D+00
      2  -0.235977D+01 -0.598318D+01 -0.101400D+02
      3   0.677080D+01 -0.300049D+01  0.383323D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1  -0.304036D+02 -0.131050D+02 -0.883146D+01
      2   0.189555D+02  0.988423D+01  0.413863D+01
      3   0.114481D+02  0.322080D+01  0.469283D+01
      4  -0.112057D+02  0.768341D+01 -0.153870D+02
      5  -0.862471D+00 -0.162952D+02 -0.160738D+02
      6  -0.698152D+01  0.109649D+02  0.501325D+01
 AllDun F.D. properties on file 20722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.859676D+00 -0.104529D+01 -0.645790D+00 -0.389010D+01 -0.202773D+01
      2  -0.104529D+01 -0.264507D+01 -0.593417D+00 -0.202773D+01  0.510342D+01
      3  -0.645790D+00 -0.593417D+00 -0.230658D+01 -0.647283D+00 -0.187017D+00
                 6             7             8             9            10 
      1  -0.647283D+00 -0.351187D+01 -0.381791D+00 -0.188088D+01  0.951645D+00
      2  -0.187017D+00 -0.381791D+00 -0.123296D+01 -0.131285D+01  0.151829D+01
      3  -0.192662D+01 -0.188088D+01 -0.131285D+01  0.597826D+01  0.181265D+01
                11            12            13            14            15 
      1   0.151829D+01  0.181265D+01  0.313602D+01  0.141953D+01  0.264780D+00
      2   0.148808D+01  0.207437D+00  0.141953D+01 -0.204000D+01 -0.787736D+00
      3   0.207437D+00  0.111938D+01  0.264780D+00 -0.787736D+00  0.264951D+01
                16            17            18            19            20 
      1   0.316395D+01 -0.254763D+00  0.176933D+01  0.697643D+00 -0.146410D+00
      2  -0.254763D+00 -0.500731D-01  0.331031D+01 -0.146410D+00 -0.232077D+01
      3   0.176933D+01  0.331031D+01 -0.596946D+01 -0.120605D+01  0.146209D+01
                21            22            23            24            25 
      1  -0.120605D+01  0.308230D+01 -0.329126D+01  0.159855D+01  0.733816D+00
      2   0.146209D+01 -0.329126D+01  0.469759D+01 -0.537756D+00  0.214928D+01
      3  -0.140774D+00  0.159855D+01 -0.537756D+00  0.134227D+00 -0.241341D+00
                26            27            28            29            30 
      1   0.214928D+01 -0.241341D+00  0.637011D+01  0.100651D+01 -0.219614D+01
      2  -0.590589D+00 -0.688646D+00  0.100651D+01  0.334114D+01 -0.714176D+00
      3  -0.688646D+00  0.739839D+00 -0.219614D+01 -0.714176D+00  0.149587D+01
                31            32            33            34            35 
      1  -0.162705D+01  0.380956D+01  0.457217D+00 -0.215232D+01 -0.106748D+01
      2   0.380956D+01  0.314347D-01 -0.693513D+00 -0.106748D+01 -0.383384D+00
      3   0.457217D+00 -0.693513D+00  0.107083D+00  0.151676D+01  0.146014D+01
                36            37            38            39            40 
      1   0.151676D+01 -0.660636D+01  0.383638D+00 -0.179105D+01  0.260448D+01
      2   0.146014D+01  0.383638D+00  0.985322D-02 -0.451520D+00 -0.585478D+00
      3  -0.282659D+01 -0.179105D+01 -0.451520D+00  0.120648D+01 -0.747841D+00
                41            42            43            44            45 
      1  -0.585478D+00 -0.747841D+00 -0.329703D+01 -0.864595D+00  0.705850D+00
      2   0.770694D+00 -0.691461D+00 -0.864595D+00 -0.121428D+01  0.142097D+01
      3  -0.691461D+00  0.193704D+01  0.705850D+00  0.142097D+01 -0.410321D+01
                46            47            48            49            50 
      1   0.430516D+01 -0.870023D+00 -0.533422D-01 -0.570505D+00 -0.300000D+00
      2  -0.870023D+00  0.878555D+00 -0.827093D-01 -0.300000D+00  0.242693D+01
      3  -0.533422D-01 -0.827093D-01 -0.939546D+00 -0.414353D+00 -0.130527D+01
                51            52            53            54            55 
      1  -0.414353D+00  0.146609D-01 -0.387468D+00 -0.107439D+01  0.508793D+01
      2  -0.130527D+01 -0.387468D+00 -0.348239D+01 -0.223591D+01 -0.383755D+01
      3  -0.199520D+01 -0.107439D+01 -0.223591D+01 -0.220946D+01  0.150322D+01
                56            57            58            59            60 
      1  -0.383755D+01  0.150322D+01 -0.618084D+01  0.385951D+01 -0.812880D+00
      2   0.346928D+01 -0.104650D+01  0.385951D+01 -0.107431D+02  0.157853D+01
      3  -0.104650D+01  0.122407D+01 -0.812880D+00  0.157853D+01 -0.241874D+01
                61            62            63            64            65 
      1   0.124407D+01 -0.840234D+00  0.197547D+01 -0.589951D+00 -0.712101D+00
      2  -0.840234D+00  0.116863D+01 -0.274492D+01 -0.712101D+00 -0.626064D+00
      3   0.197547D+01 -0.274492D+01  0.211924D+01  0.114726D+01  0.970084D-01
                66            67            68            69            70 
      1   0.114726D+01 -0.132705D+01 -0.633860D+00  0.244930D+00  0.119043D+01
      2   0.970084D-01 -0.633860D+00 -0.145250D+01  0.172785D+01  0.191145D+00
      3  -0.111164D+01  0.244930D+00  0.172785D+01 -0.212160D+01 -0.922985D+00
                71            72            73            74            75 
      1   0.191145D+00 -0.922985D+00 -0.398423D-01  0.339009D+00 -0.932123D+00
      2   0.236727D+01 -0.209029D+01  0.339009D+00  0.288272D+00  0.130817D+00
      3  -0.209029D+01  0.798271D+01 -0.932123D+00  0.130817D+00  0.100803D+01
                76            77            78            79            80 
      1   0.127634D+01  0.390805D+00  0.836210D-01 -0.147564D+01 -0.123233D+00
      2   0.390805D+00  0.115705D+00 -0.989528D+00 -0.123233D+00 -0.118415D+01
      3   0.836210D-01 -0.989528D+00  0.168028D+01  0.152416D+00  0.144013D+00
                81            82            83            84            85 
      1   0.152416D+00  0.631398D+00 -0.101595D+01  0.101002D+00 -0.144275D+01
      2   0.144013D+00 -0.101595D+01  0.102472D+01  0.256113D+00  0.570287D+00
      3  -0.796495D+01  0.101002D+00  0.256113D+00  0.416512D+00  0.748899D-01
                86            87            88            89            90 
      1   0.570287D+00  0.748899D-01  0.949482D+00  0.108415D+00  0.287560D+00
      2  -0.807081D+01 -0.625689D+00  0.108415D+00  0.523127D+00 -0.898462D+00
      3  -0.625689D+00 -0.933226D+00  0.287560D+00 -0.898462D+00 -0.448335D+00
                91            92            93            94            95 
      1  -0.275021D+01  0.180247D+01  0.101362D+01  0.384155D+01 -0.519776D+00
      2   0.180247D+01 -0.147886D+01  0.522863D-01 -0.519776D+00  0.438295D+01
      3   0.101362D+01  0.522863D-01 -0.481493D+00 -0.115480D+01 -0.100705D+01
                96            97            98            99           100 
      1  -0.115480D+01  0.493198D-01 -0.143853D+00  0.311054D+00 -0.656407D+01
      2  -0.100705D+01 -0.143853D+00 -0.911423D+00  0.874238D+00  0.233564D+01
      3   0.156388D+01  0.311054D+00  0.874238D+00 -0.147185D+01 -0.715245D+00
               101           102           103           104           105 
      1   0.233564D+01 -0.715245D+00  0.206554D+01 -0.171144D+01 -0.741887D-01
      2  -0.353206D+01 -0.129194D+00 -0.171144D+01  0.152687D+01 -0.143744D-01
      3  -0.129194D+00 -0.103389D+01 -0.741887D-01 -0.143744D-01  0.511007D+00
               106           107           108           109           110 
      1  -0.155967D+01  0.205627D+00 -0.450058D+00  0.464488D+00  0.870205D+00
      2   0.205627D+00 -0.492606D+00  0.628109D+00  0.870205D+00  0.913330D+00
      3  -0.450058D+00  0.628109D+00 -0.366358D+00  0.548800D+00  0.400804D+00
               111           112           113           114           115 
      1   0.548800D+00  0.730539D+00  0.216505D+00  0.799924D-01  0.767914D+00
      2   0.400804D+00  0.216505D+00  0.432350D+01  0.245171D+01  0.315440D+00
      3   0.123647D+01  0.799924D-01  0.245171D+01  0.269015D+01  0.645924D+00
               116           117           118           119           120 
      1   0.315440D+00  0.645924D+00 -0.281762D+01 -0.628425D+00  0.141320D+01
      2   0.392449D+01  0.355242D+01 -0.628425D+00 -0.810392D+00  0.410966D+00
      3   0.355242D+01  0.400857D+01  0.141320D+01  0.410966D+00 -0.169289D+01
               121           122           123           124           125 
      1  -0.169847D+01 -0.119664D+01  0.104737D+01  0.388289D+01  0.109351D+01
      2  -0.119664D+01 -0.107264D+01  0.108130D+01  0.109351D+01  0.155836D+01
      3   0.104737D+01  0.108130D+01 -0.187779D+01 -0.279472D+01 -0.141911D+01
               126 
      1  -0.279472D+01
      2  -0.141911D+01
      3   0.453161D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.509272D+00  0.123174D+01 -0.104708D+01 -0.866042D+00 -0.586012D+01
      2   0.672092D+00 -0.685000D-02  0.130997D+01  0.131514D+01 -0.818281D+00
      3  -0.206829D+01  0.172314D+01  0.559550D+00  0.467776D+01  0.763402D+01
                 6             7             8             9            10 
      1  -0.399750D+01 -0.861103D+00  0.154555D+01  0.586856D+01  0.254755D+00
      2   0.135527D+01 -0.206483D+01  0.318102D+00 -0.721188D+01  0.741420D+01
      3   0.862013D+00  0.155872D+01 -0.186244D+00 -0.875775D-01 -0.120774D+01
                11            12            13            14            15 
      1   0.149106D-01 -0.108789D+00 -0.262286D+01 -0.887037D+00  0.159976D+01
      2   0.771122D+00  0.345006D+01 -0.190001D+01 -0.416324D+00 -0.434155D+00
      3  -0.648215D+01 -0.153180D+01 -0.393333D+00 -0.225961D+01  0.216035D+01
                16            17            18            19            20 
      1   0.725708D+00  0.389267D+01 -0.186593D+00  0.208522D+01  0.123446D+01
      2  -0.569772D+01  0.276533D+00  0.152573D+01 -0.972841D+01 -0.747531D+00
      3  -0.723758D+00 -0.143356D+00 -0.111039D+00  0.717037D+01  0.237797D+01
                21            22            23            24            25 
      1  -0.331190D+01  0.221019D+01  0.655477D+01  0.527316D+01  0.613237D+00
      2  -0.425675D+01 -0.363088D+01 -0.746617D+00  0.374014D+01 -0.137335D+02
      3  -0.508208D-01  0.486713D+01 -0.107282D+02 -0.209239D+01  0.238599D+01
                26            27            28            29            30 
      1   0.627286D+01 -0.701394D+01  0.245985D+01 -0.484351D+01 -0.253262D+01
      2   0.999390D+00  0.527656D+01  0.409929D+01 -0.325975D+01  0.639653D+01
      3  -0.206567D+01 -0.938470D+00  0.731311D+01 -0.141599D+02 -0.143514D+00
                31            32            33            34            35 
      1  -0.494210D+01  0.203406D+01 -0.250611D+01 -0.125944D+01  0.279021D+01
      2  -0.129710D+01  0.142636D+01  0.528392D-01  0.307531D+01  0.159683D+01
      3  -0.991481D+01  0.590965D+01  0.295500D+01 -0.155351D+01  0.126009D+01
                36            37            38            39            40 
      1   0.230378D+01 -0.549194D+00  0.117078D+00 -0.237869D+00  0.165885D+01
      2  -0.620652D+01  0.189920D+01  0.219085D+01  0.250291D+01  0.203350D+01
      3  -0.167527D+01  0.692443D+01 -0.773537D+01 -0.200909D+01  0.159852D+01
                41            42            43            44            45 
      1   0.642578D+00 -0.204875D+01 -0.122483D+01  0.162588D+01 -0.225033D+01
      2   0.176041D+01 -0.534863D+01 -0.766554D+01 -0.411177D+01  0.126028D+02
      3   0.479845D+01 -0.231197D+01 -0.183236D+01 -0.358573D+01  0.430292D+01
                46            47            48            49            50 
      1  -0.158399D+01  0.864648D+00  0.163309D+01  0.136189D+01  0.644616D+01
      2  -0.478434D+00 -0.246138D+00  0.328564D+01 -0.113397D-01  0.586471D+00
      3   0.123864D+02 -0.693821D+01  0.110699D+01  0.375659D+01  0.913520D+00
                51            52            53            54            55 
      1  -0.178903D+01  0.137484D+01  0.945345D+01  0.603969D+01 -0.796944D+00
      2   0.762914D+00 -0.335631D+01  0.552485D+00 -0.113352D-01  0.125541D+01
      3  -0.140051D+01  0.183618D+01 -0.879242D+00 -0.269449D+01 -0.152834D+01
                56            57            58            59            60 
      1   0.124804D+01  0.474618D+01  0.137118D+00 -0.314106D+01 -0.945416D+01
      2  -0.568187D+00  0.649635D+01  0.413220D+01  0.194640D+01 -0.585210D+01
      3  -0.773767D+01  0.132011D+01  0.546241D+01  0.167704D+02 -0.145731D+01
                61            62            63            64            65 
      1  -0.178629D+00  0.225713D+01  0.252277D+01  0.555236D-01 -0.636971D+00
      2   0.182239D+01 -0.410117D+01  0.191856D+01 -0.179893D+00 -0.414065D-02
      3  -0.739167D+00 -0.927169D+00  0.446029D+01 -0.680432D+00 -0.356601D+00
                66            67            68            69            70 
      1  -0.185696D+00  0.258728D+00 -0.126134D+01 -0.524307D+00 -0.352350D+00
      2   0.851424D+00  0.769626D+00  0.157178D+00  0.606877D+00 -0.284468D+01
      3   0.424815D+00  0.210889D+01 -0.718972D-01 -0.150236D+00 -0.933368D+00
                71            72            73            74            75 
      1   0.349974D+01  0.128212D+01 -0.144491D+01 -0.670250D+00  0.383525D+00
      2   0.402540D+00 -0.115627D+01  0.169183D+01  0.203062D+00 -0.707674D+00
      3   0.924937D+00  0.121158D-01  0.228782D+00 -0.855397D+00  0.618835D+00
                76            77            78            79            80 
      1  -0.413404D+00 -0.111755D+01  0.108736D+01  0.234444D+00  0.348305D+01
      2   0.958008D+00  0.147897D+01 -0.184700D+01 -0.408296D+01 -0.470595D+00
      3   0.251739D+00 -0.612494D-01 -0.113500D+01  0.669225D+00 -0.916274D+00
                81            82            83            84            85 
      1  -0.629516D+01  0.138287D+01 -0.328010D+00  0.574297D+00 -0.317179D+00
      2   0.872276D+01  0.360167D+00 -0.549157D+00  0.432642D+00 -0.983602D+00
      3  -0.117098D-01 -0.326110D+01  0.142478D+01 -0.263480D+00  0.548769D+01
                86            87            88            89            90 
      1   0.437294D+01 -0.312545D+01  0.357734D+00 -0.411594D+00  0.129640D+00
      2   0.146532D+01  0.743417D+00 -0.994856D+00  0.777679D+00  0.591832D+00
      3  -0.855087D+01 -0.708097D+00 -0.126974D+01  0.222242D+00 -0.110590D+01
                91            92            93            94            95 
      1  -0.388789D+01  0.400898D+01  0.526973D+00  0.478775D+01 -0.341674D+01
      2  -0.393139D+01  0.290636D+01 -0.176733D+01  0.203276D+01 -0.347901D+01
      3  -0.926468D+01  0.928407D+01  0.139209D+01  0.116213D+02 -0.120742D+02
                96            97            98            99           100 
      1  -0.229247D+01 -0.180292D+00  0.822094D+00  0.137789D+01  0.264488D+01
      2   0.229079D+01 -0.200484D+01  0.198097D+01 -0.129261D+00  0.689508D+00
      3  -0.711125D+00  0.693262D+00  0.303172D+00 -0.752333D+00 -0.147890D+02
               101           102           103           104           105 
      1  -0.109314D+01  0.269332D+01 -0.180002D+00  0.972353D+00 -0.941962D+00
      2  -0.239779D+00  0.212073D+01  0.157689D-01  0.473749D+00 -0.844244D+00
      3  -0.400912D+00 -0.176884D+01  0.223960D+01 -0.229141D+01 -0.625053D+00
               106           107           108           109           110 
      1   0.693163D+00 -0.506161D+00  0.945860D+00 -0.424526D+00 -0.103113D+01
      2  -0.463793D+00 -0.549396D+00  0.360006D+00 -0.398138D+00 -0.124958D+00
      3  -0.372017D+01  0.681593D-01 -0.126183D-01  0.831354D+00  0.934603D+00
               111           112           113           114           115 
      1  -0.261594D+01  0.321494D-01 -0.362840D+01 -0.580531D+01 -0.103408D+01
      2  -0.211367D+00 -0.604020D+00 -0.752315D+00 -0.813268D+00 -0.189914D+01
      3   0.498663D+00  0.275494D+01  0.123499D+01  0.691954D+00  0.201896D+01
               116           117           118           119           120 
      1  -0.468851D+01 -0.788716D+01  0.313637D+00 -0.116837D+00 -0.517493D+00
      2  -0.927342D+00 -0.872864D+00 -0.448536D+01 -0.167493D+01  0.588059D+01
      3   0.137373D+01  0.223657D+01 -0.118647D+01 -0.252655D+01  0.119634D+01
               121           122           123           124           125 
      1   0.148326D-01 -0.360578D+00 -0.125896D+01  0.223219D+00  0.141178D+01
      2  -0.283006D+01 -0.308231D+01  0.558716D+01  0.671528D+01  0.412442D+01
      3  -0.132331D+01 -0.209233D+01  0.280243D+01  0.160973D+01  0.455135D+01
               126 
      1   0.181304D+01
      2  -0.142902D+02
      3  -0.362247D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.212425D+02 -0.281199D+01 -0.290059D+01  0.445380D+01  0.155174D+02
      2   0.100009D+02  0.458001D+01 -0.806687D+00 -0.332405D+00 -0.207312D+02
      3   0.112415D+02 -0.176803D+01  0.370727D+01 -0.412139D+01  0.521381D+01
      4   0.290237D+00 -0.187537D+01  0.105697D+01  0.867883D+01 -0.615146D+01
      5  -0.167252D+01  0.371250D+00 -0.290767D+01  0.155903D+01  0.851099D+00
      6   0.243736D+01  0.193627D+01  0.245914D+01  0.165907D+01 -0.271801D+00
                 6             7             8             9            10 
      1  -0.363609D+00  0.412387D+01 -0.639693D+00  0.132369D+02 -0.222090D+01
      2  -0.252130D+01 -0.254784D+01 -0.909779D+00  0.299573D+01  0.317786D+01
      3   0.288491D+01 -0.157604D+01  0.154947D+01 -0.162326D+02 -0.956959D+00
      4   0.667691D+00  0.477226D+01  0.295754D+01  0.536707D+01 -0.388516D+01
      5   0.306926D+01  0.606617D+01  0.224687D+01 -0.113027D+02  0.937409D+00
      6   0.279016D+01  0.285614D+01  0.146749D+01 -0.220014D+01 -0.196789D+01
                11            12            13            14            15 
      1  -0.146853D+01 -0.566534D+00  0.700822D+00  0.503455D+01 -0.446233D+01
      2   0.296799D+01 -0.914687D+00  0.151534D+01 -0.345830D+01 -0.376172D+01
      3  -0.149945D+01  0.148122D+01 -0.221616D+01 -0.157625D+01  0.822405D+01
      4   0.409633D+01 -0.289840D+01 -0.828794D+01 -0.807580D+00  0.216681D+01
      5  -0.111405D+01  0.262190D+01  0.383503D+00  0.187488D+01 -0.150803D+01
      6  -0.166636D+01  0.440064D-01  0.290283D+01  0.979740D+00 -0.988921D+01
                16            17            18            19            20 
      1  -0.435923D+01 -0.443697D+01  0.328969D+01 -0.223303D+01 -0.637337D+01
      2  -0.100434D+01 -0.320343D+01  0.117984D+02 -0.198407D+01  0.926402D+01
      3   0.536357D+01  0.764040D+01 -0.150881D+02  0.421710D+01 -0.289066D+01
      4  -0.260066D+01 -0.201821D+01 -0.409084D+01  0.665763D+01 -0.174109D+02
      5  -0.184952D+01 -0.205088D+01  0.770879D+01 -0.137544D+01  0.740358D+01
      6  -0.322535D+01 -0.460052D-01  0.637559D+01  0.174278D+01  0.565544D+00
                21            22            23            24            25 
      1  -0.103597D+01  0.592283D+01 -0.158466D+01  0.331743D+00 -0.418768D+01
      2  -0.329991D+01 -0.189249D+01 -0.118011D+02 -0.645406D+01  0.125788D+01
      3   0.433588D+01 -0.403035D+01  0.133858D+02  0.612231D+01  0.292979D+01
      4   0.621417D+01 -0.260074D+02  0.201787D+02 -0.242390D+01  0.105348D+02
      5  -0.950421D+01  0.113965D+02 -0.368664D+01  0.679433D+01 -0.233949D+01
      6   0.330310D+01 -0.162851D+01  0.494059D+01 -0.882124D+01  0.604159D+00
                26            27            28            29            30 
      1   0.392552D+01 -0.421151D+01  0.304695D+02  0.345311D+01 -0.499242D+01
      2   0.280231D+01 -0.159539D+01 -0.188262D+02  0.128030D+01  0.757261D+01
      3  -0.672782D+01  0.580690D+01 -0.116433D+02 -0.473341D+01 -0.258019D+01
      4   0.265430D+01  0.199315D+01  0.177035D+02  0.177032D+02 -0.627161D+01
      5   0.115822D+01  0.406988D+01 -0.108522D+02 -0.479574D+01  0.144200D+02
      6   0.372875D+01  0.550982D+01 -0.307730D+01 -0.232401D+01  0.448413D+01
                31            32            33            34            35 
      1  -0.609495D+01  0.719941D+01  0.223214D+01  0.820176D+00 -0.478614D+00
      2   0.784164D+01  0.314741D+00  0.709661D-01  0.170150D+01  0.548518D+00
      3  -0.174669D+01 -0.751415D+01 -0.230310D+01 -0.252168D+01 -0.699039D-01
      4   0.151736D+02  0.902265D+01 -0.225519D+01 -0.536295D+01 -0.502713D+01
      5  -0.187126D+01 -0.380318D+01  0.153703D+01  0.139274D+02  0.591401D+01
      6  -0.840891D+00 -0.244989D+01  0.770306D+01  0.268460D+01  0.631594D+01
                36            37            38            39            40 
      1   0.557633D+00  0.474408D+02 -0.215712D+01  0.809123D+01 -0.130337D+02
      2  -0.975660D+01 -0.243089D+02  0.120854D+01 -0.434602D+01  0.847211D+01
      3   0.919897D+01 -0.231319D+02  0.948575D+00 -0.374521D+01  0.456161D+01
      4   0.683058D+01  0.191082D+01  0.111475D+02  0.519491D+01  0.636686D+01
      5  -0.144024D+02  0.112985D+02  0.375839D+01  0.486727D+01  0.387454D+01
      6  -0.460432D+01  0.226359D+01  0.890576D+00 -0.130893D+01  0.271340D+01
                41            42            43            44            45 
      1   0.763984D+00  0.294346D+01  0.117432D+02  0.284050D+01 -0.513942D+01
      2   0.395461D+01 -0.101447D+01 -0.813014D+01 -0.973907D+00 -0.732362D+00
      3  -0.471859D+01 -0.192899D+01 -0.361302D+01 -0.186659D+01  0.587178D+01
      4  -0.347594D+01  0.512859D+01  0.756926D+01  0.656455D+01 -0.854442D+01
      5   0.502707D+01 -0.912873D+01 -0.673716D+00 -0.795838D+01  0.220806D+02
      6   0.199171D+01  0.127324D+01 -0.243444D+01  0.138036D+01  0.607825D+01
                46            47            48            49            50 
      1   0.532934D+00  0.237957D+01 -0.196018D+01  0.182375D+01 -0.108408D+02
      2  -0.380445D+01  0.531551D+00  0.202857D+01 -0.155083D+01  0.193595D+02
      3   0.327151D+01 -0.291112D+01 -0.683890D-01 -0.272923D+00 -0.851865D+01
      4   0.140474D+02 -0.506267D+01  0.905123D+00  0.346854D+01 -0.926031D+00
      5  -0.875894D+00 -0.728686D+00  0.502496D+01 -0.530829D+00  0.205743D-01
      6   0.139450D+01 -0.113845D+01 -0.424093D+01 -0.389899D+01 -0.112773D+02
                51            52            53            54            55 
      1   0.733452D+01 -0.340354D+00  0.101083D+02  0.557670D+01  0.223921D+02
      2  -0.589262D+01  0.183407D+01 -0.994999D+01 -0.887148D+01 -0.782479D+01
      3  -0.144190D+01 -0.149372D+01 -0.158328D+00  0.329478D+01 -0.145673D+02
      4  -0.147782D+01  0.204998D+01  0.150805D+01 -0.131709D+01 -0.242846D+02
      5   0.756766D+00  0.376928D+01  0.780970D+00 -0.555637D+00  0.899363D+01
      6  -0.176438D+00 -0.357333D+01 -0.821009D+01 -0.133381D+02 -0.262870D+01
                56            57            58            59            60 
      1  -0.796482D+01  0.284235D+01 -0.977517D+01 -0.926061D+01  0.200207D+01
      2  -0.318067D+01 -0.253619D+01 -0.177001D+01  0.307321D+02  0.125740D+00
      3   0.111455D+02 -0.306160D+00  0.115452D+02 -0.214714D+02 -0.212781D+01
      4   0.255150D+02 -0.550500D+01  0.314628D+02 -0.441964D+02  0.672198D+01
      5  -0.643188D+01  0.129501D+02 -0.609144D+01  0.878616D+01 -0.128354D+02
      6   0.191419D+01 -0.621790D+01  0.427641D+01 -0.511971D+01  0.139009D+02
                61            62            63            64            65 
      1   0.443647D+01  0.102943D+01 -0.105380D+01  0.417205D+00  0.571615D+00
      2  -0.243167D+01 -0.136595D+01 -0.182272D+01 -0.386217D+01 -0.133776D+01
      3  -0.200481D+01  0.336515D+00  0.287652D+01  0.344497D+01  0.766149D+00
      4  -0.542499D+01  0.460072D+01 -0.118285D+02  0.120686D+01  0.209017D+01
      5   0.135135D+02 -0.117190D+02  0.923472D+01 -0.271986D+01 -0.168674D+01
      6  -0.610442D+01  0.112457D+02 -0.572834D+01 -0.154413D+01 -0.541159D+00
                66            67            68            69            70 
      1  -0.423344D+00 -0.142349D+00 -0.400695D+01  0.396134D+01  0.133419D+01
      2   0.196632D+01 -0.117759D+01 -0.108925D+01  0.271977D+01  0.223161D+01
      3  -0.154298D+01  0.131994D+01  0.509620D+01 -0.668111D+01 -0.356580D+01
      4  -0.102772D+01  0.384495D+01  0.198698D+01 -0.190074D+01 -0.133544D+01
      5   0.713531D+01 -0.202453D+01 -0.174476D+01  0.259246D+01  0.590361D+01
      6   0.586260D+00 -0.151634D+01 -0.516484D+01  0.888510D+01  0.175506D+01
                71            72            73            74            75 
      1   0.314860D+01 -0.162823D+02  0.787698D+00 -0.466884D+00  0.397853D+01
      2   0.487257D+01 -0.166397D+02 -0.363813D+01  0.376962D-01 -0.106158D-01
      3  -0.802117D+01  0.329220D+02  0.285043D+01  0.429188D+00 -0.396792D+01
      4  -0.160334D+01  0.228988D+01 -0.541816D+00  0.398495D+00  0.608289D+00
      5   0.163997D+01 -0.700283D+01  0.601171D+00 -0.508386D+00  0.442842D+01
      6   0.661664D+01 -0.838308D+01 -0.867832D-03 -0.886041D+00 -0.856010D+00
                76            77            78            79            80 
      1  -0.255288D+01 -0.425380D+01  0.180206D+01  0.498266D+01  0.253618D-01
      2   0.132336D+01  0.165671D+01  0.273828D+01 -0.182621D+01  0.185660D+01
      3   0.122952D+01  0.259709D+01 -0.454034D+01 -0.315644D+01 -0.188196D+01
      4  -0.894828D+00 -0.774508D+00  0.238626D+01  0.132964D+01  0.212915D+01
      5  -0.528860D+00  0.195978D+01 -0.335125D+01  0.407152D+01 -0.371423D+00
      6   0.805834D-01 -0.725085D+00  0.386248D+01 -0.230708D+00  0.412809D+01
                81            82            83            84            85 
      1  -0.177054D+02 -0.148773D+01  0.520655D+01  0.345656D+00  0.568983D+01
      2  -0.124983D+02  0.396024D+01 -0.492394D+01  0.102289D-01 -0.448396D+01
      3   0.302037D+02 -0.247251D+01 -0.282614D+00 -0.355885D+00 -0.120587D+01
      4  -0.204879D+01  0.882251D+00  0.383299D+01  0.176434D-01  0.413298D+01
      5   0.144309D+02 -0.396821D+00  0.747423D+00  0.580881D+00  0.754802D+00
      6   0.531618D+01  0.380167D+00 -0.781530D+00 -0.776098D+00 -0.539452D+00
                86            87            88            89            90 
      1  -0.218369D+02 -0.235337D+01 -0.127760D+01  0.365898D+00 -0.473190D+01
      2   0.347019D+02  0.158296D+01  0.104901D+01 -0.142022D+01  0.292650D+01
      3  -0.128650D+02  0.770410D+00  0.228589D+00  0.105432D+01  0.180540D+01
      4   0.137124D+02  0.923350D+00 -0.671206D+00 -0.125585D+01  0.986953D+00
      5   0.411066D+00  0.140036D+01  0.262383D+00  0.166917D+01  0.754986D+00
      6   0.534091D+01  0.534332D+01 -0.798788D+00  0.571719D+01  0.336359D+00
                91            92            93            94            95 
      1  -0.113787D+02  0.454107D+01  0.831509D+00  0.104344D+02 -0.867168D+01
      2   0.930313D+01 -0.211264D+01 -0.256756D+01 -0.599476D+01  0.104839D+02
      3   0.207555D+01 -0.242843D+01  0.173605D+01 -0.443966D+01 -0.181226D+01
      4  -0.142151D+01 -0.198931D+01  0.197850D+01  0.558096D+01  0.116655D+02
      5   0.269219D+01  0.514140D+00 -0.359548D+01 -0.288068D+01 -0.224838D+01
      6   0.200901D+01  0.511222D+00 -0.499527D-01 -0.264670D+01 -0.503845D+01
                96            97            98            99           100 
      1   0.681722D+00  0.839747D+00  0.256048D+01 -0.310315D+01  0.115455D+02
      2  -0.421244D+00 -0.632614D+00 -0.195106D+01  0.108275D+01 -0.323488D+00
      3  -0.260479D+00 -0.207133D+00 -0.609417D+00  0.202040D+01 -0.112220D+02
      4  -0.459373D+01  0.977046D-01 -0.167557D+01  0.192560D+01 -0.212674D+02
      5   0.463218D+01  0.127095D+01  0.183904D+01 -0.115724D+01 -0.801043D+00
      6   0.423349D+01  0.473964D+00  0.375758D+01 -0.421371D+01 -0.150897D+01
               101           102           103           104           105 
      1   0.140795D+01  0.281131D+01 -0.821422D+00  0.552256D+00 -0.548172D-01
      2  -0.794080D+01 -0.704677D+00 -0.355088D+01  0.382225D+01 -0.319914D+00
      3   0.653284D+01 -0.210663D+01  0.437230D+01 -0.437450D+01  0.374731D+00
      4   0.145605D+02 -0.179389D+01  0.998585D+01 -0.678541D+01  0.374215D+00
      5   0.692204D+00  0.235616D+01  0.776398D+00 -0.145229D+00 -0.104564D+01
      6  -0.141381D+01 -0.401326D+01 -0.590357D+00  0.360233D+00  0.235410D+01
               106           107           108           109           110 
      1   0.101234D+01 -0.213055D-01  0.299289D+00 -0.141155D+01 -0.249963D+01
      2  -0.225875D+00 -0.777517D+00 -0.186562D+00  0.166269D+01  0.236451D+01
      3  -0.786461D+00  0.798822D+00 -0.112727D+00 -0.251145D+00  0.135111D+00
      4  -0.424131D+01  0.106037D+01 -0.222928D+01  0.384076D+00  0.449527D+01
      5   0.304524D+01 -0.152351D+01  0.194498D+00  0.404375D+00  0.220725D+01
      6  -0.152870D+01  0.311592D+01 -0.116303D+01  0.312798D+01  0.364782D+01
               111           112           113           114           115 
      1  -0.238604D+01 -0.164123D+01 -0.135578D+02 -0.885340D+01 -0.194561D+01
      2   0.101137D+01  0.127267D+01  0.161233D+02  0.877041D+01  0.574733D+00
      3   0.137467D+01  0.368563D+00 -0.256548D+01  0.829832D-01  0.137088D+01
      4   0.309471D+01  0.395643D+01 -0.173797D+01 -0.740304D+00  0.292131D+01
      5   0.248885D+01  0.858485D+00 -0.125394D+01 -0.179417D+01  0.237425D+01
      6   0.465129D+01  0.711553D+00  0.167539D+02  0.152617D+02  0.266150D+01
               116           117           118           119           120 
      1  -0.133432D+02 -0.141300D+02  0.149093D+02  0.386647D+01 -0.762228D+01
      2   0.107116D+02  0.693002D+01 -0.779297D+01 -0.158083D+01  0.409064D+01
      3   0.263158D+01  0.720000D+01 -0.711630D+01 -0.228564D+01  0.353164D+01
      4  -0.126978D+01  0.268376D+00  0.658068D+01  0.539426D+01 -0.427387D+01
      5  -0.180052D+01 -0.118719D+01 -0.847360D+01 -0.312892D+01  0.107007D+02
      6   0.197605D+02  0.207043D+02 -0.262752D+01 -0.714261D+00  0.193515D+01
               121           122           123           124           125 
      1   0.619427D+01  0.301532D+01 -0.340142D+01 -0.156888D+02 -0.328422D+01
      2  -0.198819D+01 -0.208414D+00  0.776985D+00  0.964325D+01  0.156035D+01
      3  -0.420608D+01 -0.280690D+01  0.262444D+01  0.604550D+01  0.172388D+01
      4   0.892889D+01  0.655203D+01 -0.721728D+01 -0.963839D+01 -0.862481D+01
      5  -0.567570D+01 -0.604849D+01  0.888078D+01  0.170489D+02  0.843845D+01
      6  -0.292269D+01 -0.302016D+01  0.484663D+01  0.512332D+01  0.391748D+01
               126 
      1   0.901916D+01
      2  -0.800847D+01
      3  -0.101069D+01
      4   0.103973D+02
      5  -0.251065D+02
      6  -0.738997D+01

 ----------------------------------------------------------------------

 Electric dipole moment (input orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.177208D+01      0.450418D+01      0.150243D+02
   x         -0.140490D+01     -0.357091D+01     -0.119113D+02
   y          0.825060D+00      0.209709D+01      0.699515D+01
   z          0.696985D+00      0.177156D+01      0.590928D+01

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.547500D+02      0.811311D+01      0.902705D+01
   aniso      0.138511D+02      0.205252D+01      0.228374D+01
   xx         0.600536D+02      0.889902D+01      0.990150D+01
   yx        -0.174617D+01     -0.258755D+00     -0.287904D+00
   yy         0.574969D+02      0.852016D+01      0.947996D+01
   zx        -0.203351D+01     -0.301335D+00     -0.335280D+00
   zy        -0.255420D+01     -0.378493D+00     -0.421131D+00
   zz         0.466994D+02      0.692014D+01      0.769969D+01

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  514.5nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.602844D+02      0.893323D+01      0.993956D+01
   aniso      0.150371D+02      0.222827D+01      0.247928D+01
   xx         0.663905D+02      0.983805D+01      0.109463D+02
   yx        -0.173700D+01     -0.257397D+00     -0.286393D+00
   yy         0.628956D+02      0.932016D+01      0.103701D+02
   zx        -0.224008D+01     -0.331945D+00     -0.369339D+00
   zy        -0.270016D+01     -0.400122D+00     -0.445196D+00
   zz         0.515673D+02      0.764148D+01      0.850229D+01

 ----------------------------------------------------------------------

 Dipole orientation:
     6         -2.17951951         -1.26322649          0.79520561
     6          0.56296708         -0.32736233          0.73998527
     6          1.28956525          0.12530081         -2.03032785
     8          1.33973685          2.56629304         -2.68368791
     8         -3.05042541         -1.65104598          3.30547719
     7          0.76869236          2.01188673          2.19635093
     8          1.69407911         -1.56755846         -3.48584197
     1          1.78912746         -1.84155660          1.43804261
     1         -3.41206425          0.18252343         -0.00730789
     1         -2.33494878         -2.96740208         -0.35597159
     1          0.97142327          3.50125853         -1.11767282
     1         -0.50562739          2.00724919          3.62736022
     1          2.50918904          2.22141094          2.96242428
     1         -2.30315643         -3.17648985          3.96191848

 Electric dipole moment (dipole orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.177208D+01      0.450418D+01      0.150243D+02
   x          0.000000D+00      0.000000D+00      0.000000D+00
   y          0.000000D+00      0.000000D+00      0.000000D+00
   z          0.177208D+01      0.450418D+01      0.150243D+02

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.547500D+02      0.811311D+01      0.902705D+01
   aniso      0.138511D+02      0.205252D+01      0.228374D+01
   xx         0.481301D+02      0.713214D+01      0.793558D+01
   yx         0.212314D+01      0.314616D+00      0.350058D+00
   yy         0.570645D+02      0.845609D+01      0.940867D+01
   zx        -0.492878D+01     -0.730370D+00     -0.812646D+00
   zy         0.113677D+01      0.168451D+00      0.187427D+00
   zz         0.590553D+02      0.875110D+01      0.973691D+01

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  514.5nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.602844D+02      0.893323D+01      0.993956D+01
   aniso      0.150371D+02      0.222827D+01      0.247928D+01
   xx         0.532393D+02      0.788926D+01      0.877798D+01
   yx         0.239009D+01      0.354175D+00      0.394073D+00
   yy         0.625838D+02      0.927396D+01      0.103187D+02
   zx        -0.548601D+01     -0.812943D+00     -0.904521D+00
   zy         0.917307D+00      0.135931D+00      0.151243D+00
   zz         0.650302D+02      0.963648D+01      0.107220D+02

 ----------------------------------------------------------------------
 1\1\GINC-CPN-U24-14\Freq\RB3LYP\Gen\C3H7N1O3\PIERPA\12-Aug-2021\0\\#P 
 B3LYP/Gen EmpiricalDispersion=GD3BJ Integral=UltraFineGrid SCF=(NoSymm
 ,MaxCyc=120) Polar=ROA Guess=Read Geom=Check CPHF=RdFreq\\ROA calculat
 ions.\\0,1\C,-1.143775,-0.674095,-0.437636\C,-0.192819,0.114958,0.4708
 53\C,1.243923,-0.263455,0.087563\O,1.874804,0.673356,-0.628783\O,-2.50
 4247,-0.351006,-0.184987\N,-0.416115,1.547904,0.283938\O,1.734731,-1.3
 21804,0.371413\H,-0.341797,-0.217774,1.50362\H,-0.962424,-0.398578,-1.
 477959\H,-0.944875,-1.741017,-0.322569\H,1.241903,1.425342,-0.687718\H
 ,-1.387261,1.719755,0.048304\H,-0.202584,2.074274,1.121954\H,-2.776443
 ,-0.766154,0.64098\\Version=ES64L-G16RevA.03\State=1-A\HF=-399.1538779
 \RMSD=4.086e-09\RMSF=1.028e-05\ZeroPoint=0.1136844\Thermal=0.1211532\D
 ipole=-1.4049035,0.8250596,0.696985\DipoleDeriv=0.9289545,0.0133719,-0
 .0372189,0.1029724,0.260667,0.0313829,0.0150374,0.0389665,0.2828553,-0
 .2355468,-0.1204657,0.0300617,-0.1350973,0.4628056,-0.0698382,-0.09439
 83,-0.0205859,0.1786425,1.1705107,-0.0337252,-0.2211356,-0.2790103,1.4
 675541,-0.5336504,-0.2813519,-0.5952522,0.5477189,-0.7200978,-0.287504
 4,0.2633508,-0.0177053,-0.9527645,0.262741,0.2011771,0.4299543,-0.5477
 868,-1.0652739,-0.0550072,0.0305184,-0.0315404,-0.449546,-0.1241299,0.
 0755629,-0.1319043,-0.3127659,-0.4987458,0.0209003,0.0971047,0.0476273
 ,-0.6727965,0.0731956,0.0891397,0.0545511,-0.3467685,-0.7312008,0.3360
 755,-0.0584447,0.2765652,-1.0077035,0.2213689,0.0190378,0.1658812,-0.4
 464617,0.0290002,0.0119216,0.0240147,-0.0001683,-0.0652059,0.0527264,0
 .0330746,0.0711944,-0.1049067,-0.0027528,-0.0126111,0.0219359,-0.01095
 99,0.0538275,0.0646197,0.0271862,0.0171704,-0.0787182,-0.0112574,0.014
 213,0.0082,0.037992,-0.100496,-0.0125829,-0.0040747,0.0258885,0.057628
 5,0.5046977,-0.0791203,-0.0922537,-0.0739704,0.3582785,0.0124923,-0.09
 5765,0.0021762,0.2984044,0.1139059,0.0831019,-0.008019,0.0077894,0.216
 2906,-0.0305178,0.0550044,-0.0565781,0.2136463,0.2011503,0.0528684,-0.
 0299015,0.0233677,0.1563824,-0.018774,-0.0484944,-0.0771415,0.0977919,
 0.3166561,0.0559814,-0.0282129,0.0521378,0.2727067,0.0709664,0.0088643
 ,0.0756793,0.16072\Polar=60.0535859,-1.7461669,57.4968899,-2.0335077,-
 2.5541993,46.6994175\Quadrupole=-5.3481431,2.0675949,3.2805482,3.81056
 7,-2.6574319,1.5238063\PG=C01 [X(C3H7N1O3)]\NImag=0\\0.43392120,-0.026
 00989,0.58832314,-0.03539649,-0.06465261,0.57469005,-0.08257837,-0.011
 87551,-0.02119077,0.44508958,-0.03199759,-0.10030598,-0.03080177,-0.00
 942841,0.48653105,-0.03911273,-0.02281288,-0.11945103,-0.02483926,-0.0
 5053212,0.56648238,-0.03949981,-0.00863927,-0.00442163,-0.13826634,0.0
 2017017,0.02147155,0.56900190,-0.00835798,0.01254989,0.01262644,-0.008
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 MODELS ARE TO BE USED, NOT BELIEVED.

    -- PARAPHRASED BY H. THIEL IN "PRINCIPLES OF ECONOMETRICS"
 Job cpu time:       0 days  0 hours 32 minutes 38.9 seconds.
 Elapsed time:       0 days  0 hours  4 minutes  6.3 seconds.
 File lengths (MBytes):  RWF=    129 Int=      0 D2E=      0 Chk=      6 Scr=      2
 Normal termination of Gaussian 16 at Thu Aug 12 20:25:14 2021.
